Temat: "Molecular Docking Simulation" - OpacWWW

Skocz do pozycji: 1 1.

Tytuł :: Structural and Computational Studies of the SARS-CoV-2 Spike Protein Binding Mechanisms with Nanobodies: From Structure and Dynamics to Avidity-Driven Nanobody Engineering.
Autorzy :: Verkhivker G; Graduate Program in Computational and Data Sciences, Keck Center for Science and Engineering, Schmid College of Science and Technology, Chapman University, Orange, CA 92866, USA.; Department of Biomedical and Pharmaceutical Sciences, Chapman University School of Pharmacy, Irvine, CA 92618, USA.; Pokaż więcej
Źródło :: International journal of molecular sciences [Int J Mol Sci] 2022 Mar 08; Vol. 23 (6). Date of Electronic Publication: 2022 Mar 08.
Typ publikacji :: Journal Article; Review
MeSH Terms :: Binding Sites*
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Single-Domain Antibodies/*chemistry
Spike Glycoprotein, Coronavirus/*chemistry
Amino Acids ; Antibody Affinity ; Epitopes/chemistry ; Epitopes/metabolism ; Humans ; Multiprotein Complexes/chemistry ; Mutagenesis ; Protein Binding ; Protein Engineering ; Protein Interaction Domains and Motifs ; Single-Domain Antibodies/genetics ; Single-Domain Antibodies/metabolism ; Spike Glycoprotein, Coronavirus/genetics ; Spike Glycoprotein, Coronavirus/metabolism
: Czasopismo naukowe

Szczegóły Pełny tekst Pełny tekst

Skocz do pozycji: 2 2.

Tytuł :: Exploring the Mechanism of Yiqi Qingre Ziyin Method in Regulating Neuropeptide Expression for the Treatment of Atrophic Rhinitis.
Autorzy :: Lu L; Department of Otorhinolaryngology Head and Neck Surgery, Shanghai Ninth People's Hospital, Shanghai Jiao Tong University School of Medicine, China.
Kang X; Department of Otorhinolaryngology Head and Neck Surgery, Shanghai Ninth People's Hospital, Shanghai Jiao Tong University School of Medicine, China.
Yi B; Department of Otorhinolaryngology Head and Neck Surgery, Shanghai Ninth People's Hospital, Shanghai Jiao Tong University School of Medicine, China.
Jiang C; Department of Otorhinolaryngology Head and Neck Surgery, Shanghai Ninth People's Hospital, Shanghai Jiao Tong University School of Medicine, China.
Yan X; Department of Otorhinolaryngology Head and Neck Surgery, Shanghai Ninth People's Hospital, Shanghai Jiao Tong University School of Medicine, China.
Chen B; Department of Otorhinolaryngology Head and Neck Surgery, Shanghai Ninth People's Hospital, Shanghai Jiao Tong University School of Medicine, China.
Sun Y; Department of Otorhinolaryngology Head and Neck Surgery, Shanghai Ninth People's Hospital, Shanghai Jiao Tong University School of Medicine, China.
Shi F; Ear Institute Shanghai Jiaotong University School of Medicine, Shanghai Key Laboratory of Translational Medicine on Ear and Nose Diseases, China.
Luo Y; Department of Otorhinolaryngology Head and Neck Surgery, Shanghai Ninth People's Hospital, Shanghai Jiao Tong University School of Medicine, China.
Chen Y; Department of Sports Medicine, Huashan Hospital, Fudan University, Shanghai, China.
Shi R; Department of Otorhinolaryngology Head and Neck Surgery, Shanghai Ninth People's Hospital, Shanghai Jiao Tong University School of Medicine, China.; Ear Institute Shanghai Jiaotong University School of Medicine, Shanghai Key Laboratory of Translational Medicine on Ear and Nose Diseases, China.; Pokaż więcej
Źródło :: Disease markers [Dis Markers] 2022 Mar 08; Vol. 2022, pp. 4416637. Date of Electronic Publication: 2022 Mar 08 (Print Publication: 2022).
Typ publikacji :: Journal Article
MeSH Terms :: Medicine, Chinese Traditional*
Molecular Docking Simulation*
Drugs, Chinese Herbal/*pharmacology
Neuropeptides/*metabolism
Rhinitis, Atrophic/*drug therapy
Computer Simulation ; Databases, Genetic ; Dipeptidyl Peptidase 4 ; Epithelial Cells/pathology ; Gene Ontology ; Humans ; Metaplasia/pathology ; Nasal Mucosa/immunology ; Nasal Mucosa/injuries
: Czasopismo naukowe

Szczegóły Pełny tekst Pełny tekst

Skocz do pozycji: 3 3.

Tytuł :: Structural insight into the molecular mechanism of cilofexor binding to the farnesoid X receptor.
Autorzy :: Jiang L; Department of Pathology, NHC Key Laboratory of Cancer Proteomics, State Local Joint Engineering Laboratory for Anticancer Drugs, National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, Hunan, 410008, China.
Liu X; Department of Pathology, NHC Key Laboratory of Cancer Proteomics, State Local Joint Engineering Laboratory for Anticancer Drugs, National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, Hunan, 410008, China.
Wei H; Department of Pathology, NHC Key Laboratory of Cancer Proteomics, State Local Joint Engineering Laboratory for Anticancer Drugs, National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, Hunan, 410008, China.
Dai S; Department of Pathology, NHC Key Laboratory of Cancer Proteomics, State Local Joint Engineering Laboratory for Anticancer Drugs, National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, Hunan, 410008, China.
Qu L; Department of Pathology, NHC Key Laboratory of Cancer Proteomics, State Local Joint Engineering Laboratory for Anticancer Drugs, National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, Hunan, 410008, China.
Chen X; Department of Pathology, NHC Key Laboratory of Cancer Proteomics, State Local Joint Engineering Laboratory for Anticancer Drugs, National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, Hunan, 410008, China.
Guo M; Department of Pathology, NHC Key Laboratory of Cancer Proteomics, State Local Joint Engineering Laboratory for Anticancer Drugs, National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, Hunan, 410008, China.
Chen Y; Department of Pathology, NHC Key Laboratory of Cancer Proteomics, State Local Joint Engineering Laboratory for Anticancer Drugs, National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, Hunan, 410008, China. Electronic address: .; Pokaż więcej
Źródło :: Biochemical and biophysical research communications [Biochem Biophys Res Commun] 2022 Mar 05; Vol. 595, pp. 1-6. Date of Electronic Publication: 2022 Jan 21.
Typ publikacji :: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :: Molecular Docking Simulation*
Protein Domains*
Azetidines/*chemistry
Isonicotinic Acids/*chemistry
Receptors, Cytoplasmic and Nuclear/*chemistry
Azetidines/metabolism ; Azetidines/pharmacology ; Bile Acids and Salts/chemistry ; Bile Acids and Salts/metabolism ; Binding Sites ; Binding, Competitive ; Calorimetry/methods ; Crystallization ; Humans ; Hydrogen Bonding ; Isonicotinic Acids/metabolism ; Isonicotinic Acids/pharmacology ; Isoxazoles/chemistry ; Isoxazoles/metabolism ; Isoxazoles/pharmacology ; Ligands ; Molecular Structure ; Receptors, Cytoplasmic and Nuclear/agonists ; Receptors, Cytoplasmic and Nuclear/metabolism ; Receptors, G-Protein-Coupled/chemistry ; Receptors, G-Protein-Coupled/metabolism
: Czasopismo naukowe

Szczegóły

Skocz do pozycji: 4 4.

Tytuł :: Expanding the Study of the Cytotoxicity of Incomptines A and B against Leukemia Cells.
Autorzy :: Calzada F; Unidad de Investigación Médica en Farmacología, Unidad Médica de Alta Especialidad, Hospital de Especialidades-2° Piso CORSE Centro Médico Nacional Siglo XXI, Instituto Mexicano del Seguro Social, Av. Cuauhtémoc 330, Col. Doctores, Ciudad de México 06725, Mexico.
Garcia-Hernandez N; Unidad de Investigación Médica en Genética Humana, Unidad Médica de Alta Especialidad, Hospital de Pediatría, Centro Médico Nacional Siglo XXI, Instituto Mexicano del Seguro Social, Av. Cuauhtémoc 330, Col. Doctores, Ciudad de México 06725, Mexico.
Hidalgo-Figueroa S; CONACyT-Instituto Potosino de Investigación Científica y Tecnológica A. C., Camino a la Presa San José 2055, Lomas 4ª Sección, San Luis Potosí 78216, Mexico.
Bautista E; CONACyT-Instituto Potosino de Investigación Científica y Tecnológica A. C., Camino a la Presa San José 2055, Lomas 4ª Sección, San Luis Potosí 78216, Mexico.
Barbosa E; Sección de Estudios de Posgrado e Investigación, Escuela Superior de Medicina, Instituto Politécnico Nacional, Salvador Díaz Mirón esq. Plan de San Luis S/N, Miguel Hidalgo, Casco de Santo Tomas, Ciudad de México 11340, Mexico.
Velázquez C; Área Académica de Farmacia, Instituto de Ciencias de la Salud, Universidad Autónoma del Estado de Hidalgo, Km 4.5, Carretera Pachuca-Tulancingo, Unidad Universitaria, Pachuca 42076, Mexico.
Hernández-Caballero ME; Facultad de Medicina, Biomedicina, Benemérita Universidad Autónoma de Puebla, Puebla 72410, Mexico.; Pokaż więcej
Źródło :: Molecules (Basel, Switzerland) [Molecules] 2022 Mar 04; Vol. 27 (5). Date of Electronic Publication: 2022 Mar 04.
Typ publikacji :: Journal Article
MeSH Terms :: Molecular Docking Simulation*
: Czasopismo naukowe

Szczegóły

Skocz do pozycji: 5 5.

Tytuł :: Integrated Machine Learning and Chemoinformatics-Based Screening of Mycotic Compounds against Kinesin Spindle ProteinEg5 for Lung Cancer Therapy.
Autorzy :: Maiti P; Centre for Environmental Assessment and Climate Change, G.B. Pant National Institute of Himalayan Environment (GBP-NIHE), Kosi-Katarmal, Almora 263643, Uttarakhand, India.
Sharma P; Department of Botany, DSB Campus, Kumaun University, Nainital 263002, Uttarakhand, India.
Nand M; ENVIS Centre on Himalayan Ecology, G.B. Pant National Institute of Himalayan Environment (GBP-NIHE), Kosi-Katarmal, Almora 263643, Uttarakhand, India.
Bhatt ID; Centre for Biodiversity Conservation and Management, G.B. Pant National Institute of Himalayan Environment (GBP-NIHE), Kosi-Katarmal, Almora 263643, Uttarakhand, India.
Ramakrishnan MA; ICAR-Indian Veterinary Research Institute, Bengaluru 560024, Karnataka, India.
Mathpal S; Department of Biotechnology, Bhimtal Campus, Kumaun University, Nainital 263136, Uttarakhand, India.
Joshi T; Department of Biotechnology, Bhimtal Campus, Kumaun University, Nainital 263136, Uttarakhand, India.
Pant R; Department of Biotechnology, Bhimtal Campus, Kumaun University, Nainital 263136, Uttarakhand, India.
Mahmud S; Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh.
Simal-Gandara J; Nutrition and Bromatology Group, Department of Analytical Chemistry and Food Science, Faculty of Science, Universidade de Vigo, E-32004 Ourense, Spain.
Alshehri S; Department of Pharamaceutics, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
Ghoneim MM; Department of Pharmacy Practice, College of Pharamcy, AlMaarefa University, Ad Diriyah 13713, Saudi Arabia.
Alruwaily M; Department of Pharmacy Practice, College of Pharamcy, AlMaarefa University, Ad Diriyah 13713, Saudi Arabia.
Awadh AAA; Department of Clinical Laboratory Science, Faculty of Applied Medical Science, Najran University, Najran 61441, Saudi Arabia.
Alshahrani MM; Department of Clinical Laboratory Science, Faculty of Applied Medical Science, Najran University, Najran 61441, Saudi Arabia.
Chandra S; Department of Botany, Soban Singh Jeena University, Almora 263601, Uttarakhand, India.; Pokaż więcej
Źródło :: Molecules (Basel, Switzerland) [Molecules] 2022 Mar 02; Vol. 27 (5). Date of Electronic Publication: 2022 Mar 02.
Typ publikacji :: Journal Article
MeSH Terms :: Molecular Docking Simulation*
: Czasopismo naukowe

Szczegóły Pełny tekst Pełny tekst

Skocz do pozycji: 6 6.

Tytuł :: Decarboxylases as hypothetical targets for actions of organophosphates: Molecular modeling for prediction of hidden and unexpected health threats.
Autorzy :: Aslanli A; Faculty of Chemistry, Lomonosov Moscow State University, Lenin Hills 1/3, 119991, Moscow, Russia.
Lyagin I; Faculty of Chemistry, Lomonosov Moscow State University, Lenin Hills 1/3, 119991, Moscow, Russia; N.M. Emanuel Institute of Biochemical Physics RAS, Kosygin str., 4, 119334, Moscow, Russia.
Efremenko E; Faculty of Chemistry, Lomonosov Moscow State University, Lenin Hills 1/3, 119991, Moscow, Russia; N.M. Emanuel Institute of Biochemical Physics RAS, Kosygin str., 4, 119334, Moscow, Russia. Electronic address: .; Pokaż więcej
Źródło :: Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association [Food Chem Toxicol] 2022 Mar; Vol. 161, pp. 112856. Date of Electronic Publication: 2022 Feb 11.
Typ publikacji :: Journal Article
MeSH Terms :: Models, Biological*
Molecular Docking Simulation*
Carboxy-Lyases/*metabolism
Organophosphates/*toxicity
Blood-Brain Barrier ; Gene Expression Regulation, Enzymologic/drug effects ; Humans ; Models, Molecular ; Organophosphates/chemistry ; Pesticides ; Protein Conformation
: Czasopismo naukowe

Szczegóły

Skocz do pozycji: 7 7.

Tytuł :: Theoretical study of myriocin-binding mechanism targeting serine palmitoyltransferase.
Autorzy :: Yu L; School of Inspection and Testing Certification, Changzhou Vocational Institute of Engineering, Changzhou, China.
Jiang Y; School of Pharmaceutical Sciences, Jiangnan University, Wuxi, China.
Xu L; Institute of Bioinformatics and Medical Engineering, School of Electrical and Information Engineering, Jiangsu University of Technology, Changzhou, China.
Jin J; School of Pharmaceutical Sciences, Jiangnan University, Wuxi, China.
Pei Z; The Affiliated Wuxi No. 2 People's Hospital of Nanjing Medical University, Wuxi, China.
Zhu J; School of Pharmaceutical Sciences, Jiangnan University, Wuxi, China.; Pokaż więcej
Źródło :: Chemical biology & drug design [Chem Biol Drug Des] 2022 Mar; Vol. 99 (3), pp. 373-381. Date of Electronic Publication: 2021 Dec 10.
Typ publikacji :: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :: Molecular Docking Simulation*
Enzyme Inhibitors/*chemistry
Fatty Acids, Monounsaturated/*chemistry
Binding Sites ; Enzyme Inhibitors/metabolism ; Fatty Acids, Monounsaturated/metabolism ; Molecular Dynamics Simulation ; Protein Binding ; Serine C-Palmitoyltransferase/antagonists & inhibitors ; Serine C-Palmitoyltransferase/metabolism ; Thermodynamics
: Czasopismo naukowe

Szczegóły

Skocz do pozycji: 8 8.

Tytuł :: Isolation and identification of the components in Cybister chinensis Motschulsky against inflammation and their mechanisms of action based on network pharmacology and molecular docking.
Autorzy :: Che YH; Yunnan Provincial Key Laboratory of Entomological Biopharmaceutical R&D, College of Pharmacy, Dali University, Dali, Yunnan, China; CAS Key Laboratory of Tropical Marine Bio-Resources and Ecology, South China Sea Institute of Oceanology, Chinese Academy of Sciences, Guangzhou, China; University of Chinese Academy of Sciences, Beijing, China.
Xu ZR; School of Medicine and Holistic Integrative Medicine, Nanjing University of Chinese Medicine, Nanjing, Jiangsu, China.
Ni LL; Yunnan Provincial Key Laboratory of Entomological Biopharmaceutical R&D, College of Pharmacy, Dali University, Dali, Yunnan, China; College of Pharmacy, Wenzhou Medical University, Wenzhou, Zhejiang, China.
Dong XX; Yunnan Provincial Key Laboratory of Entomological Biopharmaceutical R&D, College of Pharmacy, Dali University, Dali, Yunnan, China.
Yang ZZ; Yunnan Provincial Key Laboratory of Entomological Biopharmaceutical R&D, College of Pharmacy, Dali University, Dali, Yunnan, China.
Yang ZB; Yunnan Provincial Key Laboratory of Entomological Biopharmaceutical R&D, College of Pharmacy, Dali University, Dali, Yunnan, China; School of Medicine and Holistic Integrative Medicine, Nanjing University of Chinese Medicine, Nanjing, Jiangsu, China. Electronic address: .; Pokaż więcej
Źródło :: Journal of ethnopharmacology [J Ethnopharmacol] 2022 Mar 01; Vol. 285, pp. 114851. Date of Electronic Publication: 2021 Nov 19.
Typ publikacji :: Journal Article
MeSH Terms :: Coleoptera*
Molecular Docking Simulation*
Network Pharmacology*
Anti-Inflammatory Agents/*pharmacology
Inflammation/*drug therapy
Animals ; Anti-Inflammatory Agents/chemistry ; Medicine, Chinese Traditional ; Mice ; RAW 264.7 Cells ; Signal Transduction
: Czasopismo naukowe

Szczegóły

Skocz do pozycji: 9 9.

Tytuł :: Novel amino acid Schiff base Zn(II) complexes as new therapeutic approaches in diabetes and Alzheimer's disease: Synthesis, characterization, biological evaluation, and molecular docking studies.
Autorzy :: Şenocak A; Chemistry Department, Art and Science Faculty, Tokat Gaziosmanpasa University, Tokat, Turkey.
Taş NA; Chemistry Department, Art and Science Faculty, Tokat Gaziosmanpasa University, Tokat, Turkey.; Department of Biotechnology, Faculty of Science, Bartin University, Bartin, Turkey.
Taslimi P; Department of Biotechnology, Faculty of Science, Bartin University, Bartin, Turkey.
Tüzün B; Chemistry Department, Science Faculty, Sivas Cumhuriyet University, Sivas, Turkey.
Aydin A; Department of Basic Medical Science, Yozgat Bozok University, Yozgat, Turkey.
Karadağ A; Department of Chemistry, Faculty of Arts and Sciences, Yozgat Bozok University, Yozgat, Turkey.; Pokaż więcej
Źródło :: Journal of biochemical and molecular toxicology [J Biochem Mol Toxicol] 2022 Mar; Vol. 36 (3), pp. e22969. Date of Electronic Publication: 2021 Nov 23.
Typ publikacji :: Journal Article
MeSH Terms :: Acetylcholinesterase*/chemistry
Cholinesterase Inhibitors*/chemical synthesis
Cholinesterase Inhibitors*/chemistry
Cholinesterase Inhibitors*/therapeutic use
Coordination Complexes*/chemical synthesis
Coordination Complexes*/chemistry
Coordination Complexes*/therapeutic use
Molecular Docking Simulation*
Zinc*/chemistry
Zinc*/therapeutic use
Alzheimer Disease/*drug therapy
Butyrylcholinesterase/*chemistry
GPI-Linked Proteins/antagonists & inhibitors ; GPI-Linked Proteins/chemistry ; Humans ; Schiff Bases/chemical synthesis ; Schiff Bases/chemistry ; Schiff Bases/therapeutic use
: Czasopismo naukowe

Szczegóły

Skocz do pozycji: 10 10.

Tytuł :: Effects of mussel-inspired co-deposition of 2-hydroxymethyl methacrylate and poly (2-methoxyethyl acrylate) on the hydrophilicity and binding tendency of common hemodialysis membranes: Molecular dynamics simulations and molecular docking studies.
Autorzy :: Mollahosseini A; Department of Chemical and Biological Engineering, University of Saskatchewan, Saskatoon, Saskatchewan, Canada.
Saadati S; Department of Chemical and Biological Engineering, University of Saskatchewan, Saskatoon, Saskatchewan, Canada.; Division of Biomedical Engineering, University of Saskatchewan, Saskatoon, Saskatchewan, Canada.
Abdelrasoul A; Department of Chemical and Biological Engineering, University of Saskatchewan, Saskatoon, Saskatchewan, Canada.; Division of Biomedical Engineering, University of Saskatchewan, Saskatoon, Saskatchewan, Canada.; Pokaż więcej
Źródło :: Journal of computational chemistry [J Comput Chem] 2022 Jan 05; Vol. 43 (1), pp. 57-73. Date of Electronic Publication: 2021 Oct 22.
Typ publikacji :: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :: Molecular Docking Simulation*
Molecular Dynamics Simulation*
Acrylates/*chemistry
Biocompatible Materials/*chemistry
Methylmethacrylates/*chemistry
Polymers/*chemistry
Fibrinogen/chemistry ; Humans ; Hydrophobic and Hydrophilic Interactions ; Renal Dialysis ; Serum Albumin, Human/chemistry ; Transferrin/chemistry
: Czasopismo naukowe

Szczegóły

Skocz do pozycji: 11 11.

Tytuł :: Interactions of Co, Cu, and non-metal phthalocyanines with external structures of SARS-CoV-2 using docking and molecular dynamics.
Autorzy :: Alencar WLM; Laboratory of Preparation and Computation of Nanomaterials (LPCN), Federal University of Pará, C. P. 479, Belem, PA, 66075-110, Brazil.; Pos-Graduation Program in Engineering of Natural Resources of the Amazon, ITEC, Federal University of Pará, C. P. 2626, Belém, PA, 66050-540, Brazil.; Federal Institute of Pará (IFPA), C. P. BR 316, Km 61, Castanhal, PA, 68740-970, Brazil.
da Silva Arouche T; Laboratory of Preparation and Computation of Nanomaterials (LPCN), Federal University of Pará, C. P. 479, Belem, PA, 66075-110, Brazil.
Neto AFG; Federal Institute of Pará (IFPA), C. P. BR 316, Km 61, Castanhal, PA, 68740-970, Brazil.
de Castro Ramalho T; Chemistry Department, Federal University of Lavras (UFLA), C. P. 3037, Lavras, MG, 37200-000, Brazil.
de Carvalho Júnior RN; Pos-Graduation Program in Engineering of Natural Resources of the Amazon, ITEC, Federal University of Pará, C. P. 2626, Belém, PA, 66050-540, Brazil.; Pos-Graduation Program in Chemical Engineering, ITEC, Federal University of Pará, C. P. 479, Belém, PA, 66075-900, Brazil.
de Jesus Chaves Neto AM; Laboratory of Preparation and Computation of Nanomaterials (LPCN), Federal University of Pará, C. P. 479, Belem, PA, 66075-110, Brazil. .; Pos-Graduation Program in Engineering of Natural Resources of the Amazon, ITEC, Federal University of Pará, C. P. 2626, Belém, PA, 66050-540, Brazil. .; Pos-Graduation Program in Chemical Engineering, ITEC, Federal University of Pará, C. P. 479, Belém, PA, 66075-900, Brazil. .; National Professional Master's in Physics Teaching, Federal University of Pará, C. P. 479, Belém, PA, 66075-110, Brazil. .; Pokaż więcej
Źródło :: Scientific reports [Sci Rep] 2022 Feb 28; Vol. 12 (1), pp. 3316. Date of Electronic Publication: 2022 Feb 28.
Typ publikacji :: Journal Article
MeSH Terms :: COVID-19*
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Cobalt/*chemistry
Coordination Complexes/*chemistry
Copper/*chemistry
Isoindoles/*chemistry
SARS-CoV-2/*chemistry
Viral Proteins/*chemistry
Humans
: Czasopismo naukowe

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Skocz do pozycji: 12 12.

Tytuł :: Molecular Interactions of Tannic Acid with Proteins Associated with SARS-CoV-2 Infectivity.
Autorzy :: Haddad M; Centre Armand-Frappier Santé Biotechnologie, 531 Boulevard des Prairies, Laval, QC H7V 1B7, Canada.; Institute on Nutrition and Functional Foods, Laval University, Quebec City, QC G1V 0A6, Canada.
Gaudreault R; Succursale Centre-Ville, Départment de Physique, Université de Montréal, Case Postale 6128, Montréal, QC H3C 3J7, Canada.
Sasseville G; Succursale Centre-Ville, Départment de Physique, Université de Montréal, Case Postale 6128, Montréal, QC H3C 3J7, Canada.
Nguyen PT; Département de Chimie, Université du Québec à Montréal, 2101 Rue Jeanne-Mance, Montréal, QC H2X 2J6, Canada.
Wiebe H; Département de Chimie, Université McGill, 3420 Rue University, Montréal, QC H3A 2A7, Canada.
Van De Ven T; Département de Chimie, Université McGill, 3420 Rue University, Montréal, QC H3A 2A7, Canada.
Bourgault S; Département de Chimie, Université du Québec à Montréal, 2101 Rue Jeanne-Mance, Montréal, QC H2X 2J6, Canada.
Mousseau N; Succursale Centre-Ville, Départment de Physique, Université de Montréal, Case Postale 6128, Montréal, QC H3C 3J7, Canada.
Ramassamy C; Centre Armand-Frappier Santé Biotechnologie, 531 Boulevard des Prairies, Laval, QC H7V 1B7, Canada.; Institute on Nutrition and Functional Foods, Laval University, Quebec City, QC G1V 0A6, Canada.; Pokaż więcej
Źródło :: International journal of molecular sciences [Int J Mol Sci] 2022 Feb 27; Vol. 23 (5). Date of Electronic Publication: 2022 Feb 27.
Typ publikacji :: Journal Article
MeSH Terms :: Molecular Docking Simulation*
COVID-19/*metabolism
SARS-CoV-2/*metabolism
Serine Endopeptidases/*metabolism
Tannins/*pharmacology
Algorithms ; Angiotensin-Converting Enzyme 2/metabolism ; COVID-19/epidemiology ; COVID-19/virology ; Coronavirus 3C Proteases ; Glucosides/chemistry ; Glucosides/metabolism ; Glucosides/pharmacology ; Humans ; Hydrolyzable Tannins/chemistry ; Hydrolyzable Tannins/metabolism ; Hydrolyzable Tannins/pharmacology ; Kinetics ; Pandemics/prevention & control ; Protein Binding/drug effects ; SARS-CoV-2/physiology ; Spike Glycoprotein, Coronavirus/metabolism ; Surface Plasmon Resonance ; Tannins/chemistry ; Tannins/metabolism ; Virus Internalization/drug effects
: Czasopismo naukowe

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Skocz do pozycji: 13 13.

Tytuł :: Human IL-2Rɑ subunit binding modulation of IL-2 through a decline in electrostatic interactions: A computational and experimental approach.
Autorzy :: Beig Parikhani A; Venom and Biotherapeutics Molecules Laboratory, Department of Medical Biotechnology, Biotechnology Research Center, Pasteur Institute of Iran, Tehran, Iran.; Student Research Committee, Pasteur Institute of Iran, Tehran, Iran.
Bagherzadeh K; Stem Cell and Regenerative Medicine Research Center, Iran University of Medical Sciences, Tehran, Iran.; Eye Research Center, The Five Senses Health Institute, Rassoul Akram Hospital, Iran University of Medical Sciences, Tehran, Iran.
Dehghan R; Venom and Biotherapeutics Molecules Laboratory, Department of Medical Biotechnology, Biotechnology Research Center, Pasteur Institute of Iran, Tehran, Iran.; Student Research Committee, Pasteur Institute of Iran, Tehran, Iran.
Biglari A; School of Medicine, Tehran University of Medical Sciences, Tehran, Iran.
Shokrgozar MA; National Cell Bank of Iran, Pasteur Institute of Iran, Tehran, Iran.
Riazi Rad F; Department of Immunology, Pasteur Institute of Iran, Tehran, Iran.
Zeinali S; Molecular Medicine Department, Biotechnology Research Center, Pasteur Institute of Iran, Tehran, Iran.
Talebkhan Y; Department of Medical Biotechnology, Biotechnology Research Center, Pasteur Institute of Iran, Tehran, Iran.
Ajdary S; Department of Immunology, Pasteur Institute of Iran, Tehran, Iran.
Ahangari Cohan R; Department of Nanobiotechnology, New Technologies Research Group, Pasteur Institute of Iran, Tehran, Iran.
Behdani M; Venom and Biotherapeutics Molecules Laboratory, Department of Medical Biotechnology, Biotechnology Research Center, Pasteur Institute of Iran, Tehran, Iran.; Pokaż więcej
Źródło :: PloS one [PLoS One] 2022 Feb 25; Vol. 17 (2), pp. e0264353. Date of Electronic Publication: 2022 Feb 25 (Print Publication: 2022).
Typ publikacji :: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :: Interleukin-2 Receptor alpha Subunit*/chemistry
Interleukin-2 Receptor alpha Subunit*/metabolism
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Static Electricity*
Leukocytes, Mononuclear/*metabolism
Humans ; Interleukin-2/chemistry ; Interleukin-2/metabolism ; Protein Binding
: Czasopismo naukowe

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Skocz do pozycji: 14 14.

Tytuł :: In Silico Molecular Docking and Simulation Studies of Protein HBx Involved in the Pathogenesis of Hepatitis B Virus-HBV.
Autorzy :: Shaikh IA; Department of Pharmacology, College of Pharmacy, Najran University, Najran 66462, Saudi Arabia.
Muddapur UM; Department of Biotechnology, KLE Technological University, BVB Campus, Hubballi 580031, Karnataka, India.
C K; Department of Biotechnology, KLE Technological University, BVB Campus, Hubballi 580031, Karnataka, India.
Badiger S; Department of Biotechnology, KLE Technological University, BVB Campus, Hubballi 580031, Karnataka, India.
Kulkarni M; Department of Biotechnology, KLE Technological University, BVB Campus, Hubballi 580031, Karnataka, India.
Mahnashi MH; Department of Pharmaceutical Chemistry, College of Pharmacy, Najran University, Najran 66462, Saudi Arabia.
Alshamrani SA; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran 66462, Saudi Arabia.
Huneif MA; Department of Pediatrics, College of Medicine, Najran University, Najran 66462, Saudi Arabia.
More SS; School of Basic and Applied Sciences, Dayananda Sagar University, Bangalore 560078, Karnataka, India.
Khan AA; Department of General Science, Ibn Sina National College for Medical Studies, Jeddah 21418, Saudi Arabia.
Iqubal SMS; Department of General Science, Ibn Sina National College for Medical Studies, Jeddah 21418, Saudi Arabia.; Pokaż więcej
Źródło :: Molecules (Basel, Switzerland) [Molecules] 2022 Feb 23; Vol. 27 (5). Date of Electronic Publication: 2022 Feb 23.
Typ publikacji :: Journal Article
MeSH Terms :: Molecular Docking Simulation*
: Czasopismo naukowe

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Skocz do pozycji: 15 15.

Tytuł :: Network pharmacology analysis and molecular docking to unveil the potential mechanisms of San-Huang-Chai-Zhu formula treating cholestasis.
Autorzy :: Liu B; Department of Digestion, Hangzhou TCM Hospital Affiliated to Zhejiang Chinese Medical University (Hangzhou Hospital of Traditional Chinese Medicine), Hangzhou, Zhejiang, China.
Zhang J; Department of Digestion, Hangzhou TCM Hospital Affiliated to Zhejiang Chinese Medical University (Hangzhou Hospital of Traditional Chinese Medicine), Hangzhou, Zhejiang, China.
Shao L; Department of Digestion, Hangzhou TCM Hospital Affiliated to Zhejiang Chinese Medical University (Hangzhou Hospital of Traditional Chinese Medicine), Hangzhou, Zhejiang, China.
Yao J; Department of Digestion, Hangzhou TCM Hospital Affiliated to Zhejiang Chinese Medical University (Hangzhou Hospital of Traditional Chinese Medicine), Hangzhou, Zhejiang, China.; Pokaż więcej
Źródło :: PloS one [PLoS One] 2022 Feb 23; Vol. 17 (2), pp. e0264398. Date of Electronic Publication: 2022 Feb 23 (Print Publication: 2022).
Typ publikacji :: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :: Molecular Docking Simulation*
Network Pharmacology*
Cholestasis/*drug therapy
Drugs, Chinese Herbal/*chemistry
Proteome/*chemistry
Drugs, Chinese Herbal/pharmacology ; Drugs, Chinese Herbal/therapeutic use ; Humans ; Protein Binding ; Proteome/metabolism
: Czasopismo naukowe

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Skocz do pozycji: 16 16.

Tytuł :: In Silico Screening of Bioactive Compounds of Representative Seaweeds to Inhibit SARS-CoV-2 ACE2-Bound Omicron B.1.1.529 Spike Protein Trimer.
Autorzy :: Bharathi M; Innovation Center for Holistic Health, Nutraceuticals, and Cosmeceuticals, Faculty of Pharmacy, Chiang Mai University, Chiang Mai 50200, Thailand.
Sivamaruthi BS; Innovation Center for Holistic Health, Nutraceuticals, and Cosmeceuticals, Faculty of Pharmacy, Chiang Mai University, Chiang Mai 50200, Thailand.; Office of Research Administration, Chiang Mai University, Chiang Mai 50200, Thailand.
Kesika P; Office of Research Administration, Chiang Mai University, Chiang Mai 50200, Thailand.
Thangaleela S; Innovation Center for Holistic Health, Nutraceuticals, and Cosmeceuticals, Faculty of Pharmacy, Chiang Mai University, Chiang Mai 50200, Thailand.
Chaiyasut C; Innovation Center for Holistic Health, Nutraceuticals, and Cosmeceuticals, Faculty of Pharmacy, Chiang Mai University, Chiang Mai 50200, Thailand.; Pokaż więcej
Źródło :: Marine drugs [Mar Drugs] 2022 Feb 17; Vol. 20 (2). Date of Electronic Publication: 2022 Feb 17.
Typ publikacji :: Journal Article
MeSH Terms :: Molecular Docking Simulation*
Angiotensin-Converting Enzyme 2/*chemistry
Gene Expression Regulation, Viral/*drug effects
SARS-CoV-2/*metabolism
Seaweed/*chemistry
Spike Glycoprotein, Coronavirus/*chemistry
Angiotensin-Converting Enzyme 2/metabolism ; Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; COVID-19/drug therapy ; Humans ; Mutation ; Protein Binding ; Protein Conformation ; SARS-CoV-2/genetics ; Spike Glycoprotein, Coronavirus/genetics
SCR Protocol :: COVID-19 drug treatment
: Czasopismo naukowe

Szczegóły

Skocz do pozycji: 17 17.

Tytuł :: Network Pharmacology Integrated Molecular Docking Revealed the Mechanism of Jianpi Yiqi Taohua Decoction Against Ulcerative Colitis.
Autorzy :: Jia L; Department of Traditional Chinese Medicine, Taian City Central Hospital, Taian, Shandong, China (mainland).
Zhou H; Department of Traditional Chinese Medicine, Taian City Central Hospital, Taian, Shandong, China (mainland).
Li W; Department of Rehabilitation, Traffic Hospital of Linyi City, Linyi, Shandong, China (mainland).
Lv Z; Department of Traditional Chinese Medicine, Taian City Central Hospital, Taian, Shandong, China (mainland).; Pokaż więcej
Źródło :: Medical science monitor : international medical journal of experimental and clinical research [Med Sci Monit] 2022 Feb 17; Vol. 28, pp. e933537. Date of Electronic Publication: 2022 Feb 17.
Typ publikacji :: Journal Article
MeSH Terms :: Molecular Docking Simulation*
Colitis, Ulcerative/*drug therapy
Drugs, Chinese Herbal/*pharmacology
Medicine, Chinese Traditional/*methods
Network Pharmacology/*methods
Colitis, Ulcerative/metabolism ; Humans
: Czasopismo naukowe

Szczegóły

Skocz do pozycji: 18 18.

Tytuł :: Hybridized 4-Trifluoromethyl-(1,2,3-triazol-1-yl)quinoline System: Synthesis, Photophysics, Selective DNA/HSA Bio-interactions and Molecular Docking.
Autorzy :: Kappenberg YG; Núcleo de Química de Heterociclos (NUQUIMHE) Departamento de Química, Universidade Federal de Santa Maria, 97105-900 -, Santa Maria, RS, Brazil.
Stefanello FS; Núcleo de Química de Heterociclos (NUQUIMHE) Departamento de Química, Universidade Federal de Santa Maria, 97105-900 -, Santa Maria, RS, Brazil.
Zanatta N; Núcleo de Química de Heterociclos (NUQUIMHE) Departamento de Química, Universidade Federal de Santa Maria, 97105-900 -, Santa Maria, RS, Brazil.
Martins MAP; Núcleo de Química de Heterociclos (NUQUIMHE) Departamento de Química, Universidade Federal de Santa Maria, 97105-900 -, Santa Maria, RS, Brazil.
Nogara PA; Departamento de Bioquímica e Biologia Molecular, Universidade Federal de Santa Maria, 97105-900, Santa Maria, RS, Brazil.
Rocha JBT; Departamento de Bioquímica e Biologia Molecular, Universidade Federal de Santa Maria, 97105-900, Santa Maria, RS, Brazil.
Tisoco I; Laboratório de Bioinorgânica e Materiais Porfirínicos Departamento de Química, Universidade Federal de Santa Maria, 97105-900 -, Santa Maria, RS, Brazil.
Iglesias BA; Laboratório de Bioinorgânica e Materiais Porfirínicos Departamento de Química, Universidade Federal de Santa Maria, 97105-900 -, Santa Maria, RS, Brazil.
Bonacorso HG; Núcleo de Química de Heterociclos (NUQUIMHE) Departamento de Química, Universidade Federal de Santa Maria, 97105-900 -, Santa Maria, RS, Brazil.; Pokaż więcej
Źródło :: Chembiochem : a European journal of chemical biology [Chembiochem] 2022 Feb 16; Vol. 23 (4), pp. e202100649. Date of Electronic Publication: 2021 Dec 18.
Typ publikacji :: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms :: Molecular Docking Simulation*
DNA/*chemistry
Serum Albumin, Human/*chemistry
Animals ; Cattle ; Humans ; Photochemical Processes
: Czasopismo naukowe

Szczegóły

Skocz do pozycji: 19 19.

Tytuł :: Novel benzothiazole-based dual VEGFR-2/EGFR inhibitors targeting breast and liver cancers: Synthesis, cytotoxic activity, QSAR and molecular docking studies.
Autorzy :: Abd El-Meguid EA; Department of Chemistry of Natural and Microbial Products, Pharmaceutical and Drug Industries Research Division, National Research Centre, Dokki, Cairo 12622, Egypt. Electronic address: .
Naglah AM; Peptide Chemistry Department, Chemical Industries Research Division, National Research Centre, Dokki, Cairo 12622, Egypt.
Moustafa GO; Peptide Chemistry Department, Chemical Industries Research Division, National Research Centre, Dokki, Cairo 12622, Egypt.
Awad HM; Department of Tanning Materials and Leather Technology, National Research Centre, Dokki, Cairo 12622, Egypt.
El Kerdawy AM; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Cairo University, Kasr El-Aini Street, Cairo P.O. Box 11562, Egypt; Department of Pharmaceutical Chemistry, School of Pharmacy, Newgiza University (NGU), Newgiza, km 22 Cairo-Alexandria Desert Road, Cairo, Egypt.; Pokaż więcej
Źródło :: Bioorganic & medicinal chemistry letters [Bioorg Med Chem Lett] 2022 Feb 15; Vol. 58, pp. 128529. Date of Electronic Publication: 2022 Jan 07.
Typ publikacji :: Journal Article; Research Support, Non-U.S. Gov't; Review
MeSH Terms :: Molecular Docking Simulation*
Quantitative Structure-Activity Relationship*
Antineoplastic Agents/*pharmacology
Benzothiazoles/*pharmacology
Breast Neoplasms/*drug therapy
Liver Neoplasms/*diagnostic imaging
Protein Kinase Inhibitors/*pharmacology
Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/chemistry ; Benzothiazoles/chemical synthesis ; Benzothiazoles/chemistry ; Breast Neoplasms/metabolism ; Breast Neoplasms/pathology ; Cell Line, Tumor ; Cell Proliferation/drug effects ; Cell Survival/drug effects ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; ErbB Receptors/antagonists & inhibitors ; ErbB Receptors/metabolism ; Humans ; Liver Neoplasms/metabolism ; Liver Neoplasms/pathology ; Molecular Structure ; Protein Kinase Inhibitors/chemical synthesis ; Protein Kinase Inhibitors/chemistry ; Vascular Endothelial Growth Factor Receptor-2/antagonists & inhibitors ; Vascular Endothelial Growth Factor Receptor-2/metabolism
: Czasopismo naukowe

Szczegóły

Skocz do pozycji: 20 20.

Tytuł :: New Blood Coagulation Factor XIIa Inhibitors: Molecular Modeling, Synthesis, and Experimental Confirmation.
Autorzy :: Tashchilova A; Dimonta, Ltd., 117186 Moscow, Russia.; Research Computing Center, Lomonosov Moscow State University, 119992 Moscow, Russia.
Podoplelova N; Russian Children's Clinical Hospital of the Pirogov Russian National Research Medical University of the Ministry of Healthcare of the Russian Federation, 119571 Moscow, Russia.; Center for Theoretical Problems of Physicochemical Pharmakology, 119991 Moscow, Russia.
Sulimov A; Dimonta, Ltd., 117186 Moscow, Russia.; Research Computing Center, Lomonosov Moscow State University, 119992 Moscow, Russia.
Kutov D; Dimonta, Ltd., 117186 Moscow, Russia.; Research Computing Center, Lomonosov Moscow State University, 119992 Moscow, Russia.
Ilin I; Dimonta, Ltd., 117186 Moscow, Russia.; Research Computing Center, Lomonosov Moscow State University, 119992 Moscow, Russia.
Panteleev M; Russian Children's Clinical Hospital of the Pirogov Russian National Research Medical University of the Ministry of Healthcare of the Russian Federation, 119571 Moscow, Russia.; Center for Theoretical Problems of Physicochemical Pharmakology, 119991 Moscow, Russia.
Shikhaliev K; Department of Organic Chemistry, Faculty of Chemistry, Voronezh State University, 1 Universitetskaya sq., 394018 Voronezh, Russia.
Medvedeva S; Department of Organic Chemistry, Faculty of Chemistry, Voronezh State University, 1 Universitetskaya sq., 394018 Voronezh, Russia.
Novichikhina N; Department of Organic Chemistry, Faculty of Chemistry, Voronezh State University, 1 Universitetskaya sq., 394018 Voronezh, Russia.
Potapov A; Department of Organic Chemistry, Faculty of Chemistry, Voronezh State University, 1 Universitetskaya sq., 394018 Voronezh, Russia.
Sulimov V; Dimonta, Ltd., 117186 Moscow, Russia.; Research Computing Center, Lomonosov Moscow State University, 119992 Moscow, Russia.; Pokaż więcej
Źródło :: Molecules (Basel, Switzerland) [Molecules] 2022 Feb 12; Vol. 27 (4). Date of Electronic Publication: 2022 Feb 12.
Typ publikacji :: Journal Article
MeSH Terms :: Blood Proteins*/chemical synthesis
Blood Proteins*/chemistry
Factor XIIa*/antagonists & inhibitors
Factor XIIa*/chemistry
Molecular Docking Simulation*
Humans
: Czasopismo naukowe

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