Temat: "Molecular Docking Simulation" - OpacWWW

Skocz do pozycji: 1.

Tytuł:: Fragment Linker Prediction Using the Deep Encoder-Decoder Network for PROTACs Drug Design.
Autorzy:: Kao CT; AnHorn Medicines Co., Ltd., Taipei 115202, Taiwan.
Lin CT; Department of Biomedical Engineering, University of California Davis, Davis, California 95616, United States.
Chou CL; AnHorn Medicines Co., Ltd., Taipei 115202, Taiwan.
Lin CC; AnHorn Medicines Co., Ltd., Taipei 115202, Taiwan.; Pokaż więcej
Źródło:: Journal of chemical information and modeling [J Chem Inf Model] 2023 May 22; Vol. 63 (10), pp. 2918-2927. Date of Electronic Publication: 2023 May 07.
Typ publikacji:: Journal Article
MeSH Terms:: Molecular Docking Simulation*
Drug Design*
Proteolysis ; Molecular Dynamics Simulation

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Szczegóły

Skocz do pozycji: 2.

Tytuł:: Hic Sunt Dracones: Molecular Docking in Uncharted Territories with Structures from AlphaFold2 and RoseTTAfold.
Autorzy:: Kersten C; Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg-University Mainz, Staudingerweg 5, 55128 Mainz, Germany.
Clower S; Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg-University Mainz, Staudingerweg 5, 55128 Mainz, Germany.
Barthels F; Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg-University Mainz, Staudingerweg 5, 55128 Mainz, Germany.; Pokaż więcej
Źródło:: Journal of chemical information and modeling [J Chem Inf Model] 2023 Apr 10; Vol. 63 (7), pp. 2218-2225. Date of Electronic Publication: 2023 Mar 08.
Typ publikacji:: Journal Article
MeSH Terms:: Molecular Docking Simulation*
Protein Folding*
Ligands ; Binding Sites ; Proteins/chemistry ; Proteins/metabolism ; Models, Molecular ; Protein Structure, Tertiary

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Skocz do pozycji: 3.

Tytuł:: Predicting the Assembly of the Transmembrane Domains of Viral Channel Forming Proteins and Peptide Drug Screening Using a Docking Approach.
Autorzy:: Huang TC; Institute of Biophotonics, School of Biomedical Science and Engineering, National Yang Ming Chiao Tung University, No. 155, Sec. 2, Linong St., Taipei 112, Taiwan.
Fischer WB; Institute of Biophotonics, School of Biomedical Science and Engineering, National Yang Ming Chiao Tung University, No. 155, Sec. 2, Linong St., Taipei 112, Taiwan.; Pokaż więcej
Źródło:: Biomolecules [Biomolecules] 2022 Dec 10; Vol. 12 (12). Date of Electronic Publication: 2022 Dec 10.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Peptides*/chemistry
Molecular Docking Simulation*
Viroporin Proteins*/chemistry
Humans ; Drug Evaluation, Preclinical ; Protein Structure, Tertiary ; Protein Domains

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Pełny tekst Pełny tekst Szczegóły

Skocz do pozycji: 4.

Tytuł:: Novel sulphonamide-bearing methoxyquinazolinone derivatives as anticancer and apoptosis inducers: synthesis, biological evaluation and in silico studies.
Autorzy:: Alqahtani AS; Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.; Medicinal, Aromatic and Poisonous Plants Research Center, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
Ghorab MM; Department of Drug Radiation Research, National Center for Radiation Research and Technology (NCRRT), Egyptian Atomic Energy Authority (EAEA), Cairo, Egypt.
Nasr FA; Medicinal, Aromatic and Poisonous Plants Research Center, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
Ahmed MZ; Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.; Medicinal, Aromatic and Poisonous Plants Research Center, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
Al-Mishari AA; Medicinal, Aromatic and Poisonous Plants Research Center, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
Attia SM; Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.; Pokaż więcej
Źródło:: Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 86-99.
Typ publikacji:: Journal Article
MeSH Terms:: Molecular Docking Simulation*
Antineoplastic Agents/*pharmacology
Apoptosis/*drug effects
Quinazolinones/*pharmacology
Sulfonamides/*pharmacology
Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/chemistry ; Cell Line, Tumor ; Cell Proliferation/drug effects ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; Humans ; Molecular Structure ; Quinazolinones/chemical synthesis ; Quinazolinones/chemistry ; Structure-Activity Relationship ; Sulfonamides/chemical synthesis ; Sulfonamides/chemistry

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Skocz do pozycji: 5.

Tytuł:: Synthesis, biological evaluation, and molecular docking of new series of antitumor and apoptosis inducers designed as VEGFR-2 inhibitors.
Autorzy:: Abdallah AE; Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, Egypt.
Mabrouk RR; Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, Egypt.
Al Ward MMS; Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, Egypt.
Eissa SI; Department of Pharmaceutical Chemistry, Faculty of Pharmacy (Girls), Al-Azhar University, Cairo, Egypt.; Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh, Saudi Arabia.
Elkaeed EB; Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh, Saudi Arabia.
Mehany ABM; Zoology Department, Faculty of Science, Al-Azhar University, Cairo, Egypt.
Abo-Saif MA; Biochemistry Department, Faculty of Pharmacy, Tanta university, Tanta, Egypt.
El-Feky OA; Biochemistry Department, Faculty of Pharmacy, Tanta university, Tanta, Egypt.
Alesawy MS; Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, Egypt.
El-Zahabi MA; Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, Egypt.; Pokaż więcej
Źródło:: Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 573-591.
Typ publikacji:: Journal Article
MeSH Terms:: Molecular Docking Simulation*
Antineoplastic Agents/*pharmacology
Apoptosis/*drug effects
Protein Kinase Inhibitors/*pharmacology
Vascular Endothelial Growth Factor Receptor-2/*antagonists & inhibitors
Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/chemistry ; Cell Line, Tumor ; Cell Proliferation/drug effects ; Cell Survival/drug effects ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; Humans ; Molecular Structure ; Nitrobenzenes/chemical synthesis ; Nitrobenzenes/chemistry ; Nitrobenzenes/pharmacology ; Protein Kinase Inhibitors/chemical synthesis ; Protein Kinase Inhibitors/chemistry ; Quinazolines/chemical synthesis ; Quinazolines/chemistry ; Quinazolines/pharmacology ; Quinoxalines/chemical synthesis ; Quinoxalines/chemistry ; Quinoxalines/pharmacology ; Structure-Activity Relationship ; Vascular Endothelial Growth Factor Receptor-2/metabolism

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Skocz do pozycji: 6.

Tytuł:: Ultrasound promoted green synthesis, anticancer evaluation, and molecular docking studies of hydrazines: a pilot trial.
Autorzy:: Ali A; Department of Pharmaceutical Chemistry, College of Pharmacy, Taif University, Taif, Saudi Arabia.
Ali A; Department of Pharmacognosy, College of Pharmacy, Taif University, Taif, Saudi Arabia.
Tahir A; Department of Pharmacology, Raghukul College of Pharmacy, Bhopal, India.
Bakht MA; Department of Chemistry, College of Science and Humanity Studies, Prince Sattam Bin Abdulaziz University, Al-Kharj, Saudi Arabia.
Ahsan MJ; Department of Pharmaceutical Chemistry, Maharishi Arvind College of Pharmacy, Jaipur, India.; Pokaż więcej
Źródło:: Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 135-144.
Typ publikacji:: Journal Article
MeSH Terms:: Drug Design*
Molecular Docking Simulation*
Ultrasonic Waves*
Antineoplastic Agents/*pharmacology
Hydrazines/*pharmacology
Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/chemistry ; Cell Line, Tumor ; Cell Proliferation/drug effects ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; Glycerol/chemistry ; Humans ; Hydrazines/chemical synthesis ; Hydrazines/chemistry ; Molecular Structure ; Structure-Activity Relationship ; Water/chemistry

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Skocz do pozycji: 7.

Tytuł:: Multi-stage structure-based virtual screening approach towards identification of potential SARS-CoV-2 NSP13 helicase inhibitors.
Autorzy:: El Hassab MA; Faculty of Pharmacy, Department of Pharmaceutical Chemistry, King Salman International University (KSIU), Ras Sudr, Egypt.
Eldehna WM; Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Kafrelsheikh University, Kafrelsheikh, Egypt.
Al-Rashood ST; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
Alharbi A; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
Eskandrani RO; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
Alkahtani HM; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia.
Elkaeed EB; Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh, Saudi Arabia.
Abou-Seri SM; Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Cairo University, Cairo, Egypt.; Pokaż więcej
Źródło:: Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 563-572.
Typ publikacji:: Journal Article
MeSH Terms:: Drug Discovery*
Molecular Docking Simulation*
COVID-19 Drug Treatment*
Exoribonucleases/*antagonists & inhibitors
High-Throughput Screening Assays/*methods
SARS-CoV-2/*drug effects
Viral Nonstructural Proteins/*antagonists & inhibitors
COVID-19/virology ; Catalytic Domain ; Humans ; Ligands ; Molecular Dynamics Simulation ; Quantitative Structure-Activity Relationship

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Skocz do pozycji: 8.

Tytuł:: Topo II inhibition and DNA intercalation by new phthalazine-based derivatives as potent anticancer agents: design, synthesis, anti-proliferative, docking, and in vivo studies.
Autorzy:: Khalifa MM; Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, Egypt.
Al-Karmalawy AA; Department of Pharmaceutical Medicinal Chemistry, Faculty of Pharmacy, Horus University-Egypt, New Damietta, Egypt.
Elkaeed EB; Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Riyadh, Saudi Arabia.
Nafie MS; Chemistry Department, Faculty of Science, Suez Canal University, Ismailia, Egypt.
Tantawy MA; Hormones Department, Medical Research and Clinical Studies Institute, National Research Centre, Dokki, Egypt.; Stem Cells Lab, Center of Excellence for Advanced Sciences, National Research Centre, Dokki, Cairo, Egypt.
Eissa IH; Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, Egypt.
Mahdy HA; Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, Egypt.; Pokaż więcej
Źródło:: Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 299-314.
Typ publikacji:: Journal Article
MeSH Terms:: Drug Design*
Molecular Docking Simulation*
Antineoplastic Agents/*pharmacology
DNA/*chemistry
DNA Topoisomerases, Type II/*metabolism
Phthalazines/*pharmacology
Topoisomerase II Inhibitors/*pharmacology
Animals ; Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/chemistry ; Cell Proliferation/drug effects ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; Humans ; Mice ; Molecular Structure ; Neoplasms, Experimental/drug therapy ; Neoplasms, Experimental/metabolism ; Neoplasms, Experimental/pathology ; Phthalazines/chemical synthesis ; Phthalazines/chemistry ; Structure-Activity Relationship ; Topoisomerase II Inhibitors/chemical synthesis ; Topoisomerase II Inhibitors/chemistry ; Tumor Cells, Cultured

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Skocz do pozycji: 9.

Tytuł:: Polycyclic nitrogen heterocycles as potential thymidine phosphorylase inhibitors: synthesis, biological evaluation, and molecular docking study.
Autorzy:: Aknin K; Faculté de Santé, Faculté de Pharmacie de Paris, Cibles Thérapeutiques et Conception de Médicaments (CiTCoM), CNRS UMR8038, Université de Paris, Paris, France.
Bontemps A; Faculté de Santé, Faculté de Pharmacie de Paris, Cibles Thérapeutiques et Conception de Médicaments (CiTCoM), CNRS UMR8038, Université de Paris, Paris, France.
Farce A; Inserm, CHU Lille, U1286 - INFINITE - Institute for Translational Research in Inflammation, Université de Lille, Lille, France.
Merlet E; Faculté de Santé, Faculté de Pharmacie de Paris, Cibles Thérapeutiques et Conception de Médicaments (CiTCoM), CNRS UMR8038, Université de Paris, Paris, France.
Belmont P; Faculté de Santé, Faculté de Pharmacie de Paris, Cibles Thérapeutiques et Conception de Médicaments (CiTCoM), CNRS UMR8038, Université de Paris, Paris, France.
Helissey P; Faculté de Santé, Faculté de Pharmacie de Paris, Cibles Thérapeutiques et Conception de Médicaments (CiTCoM), CNRS UMR8038, Université de Paris, Paris, France.
Chavatte P; Inserm, CHU Lille, U1286 - INFINITE - Institute for Translational Research in Inflammation, Université de Lille, Lille, France.
Sari MA; Faculté des Sciences, CNRS, UMR 8601, Laboratoire de Chimie et Biochimie Pharmacologiques et Toxicologiques, Université de Paris, Paris, France.
Giorgi-Renault S; Faculté de Santé, Faculté de Pharmacie de Paris, Cibles Thérapeutiques et Conception de Médicaments (CiTCoM), CNRS UMR8038, Université de Paris, Paris, France.
Desbène-Finck S; Faculté de Santé, Faculté de Pharmacie de Paris, Cibles Thérapeutiques et Conception de Médicaments (CiTCoM), CNRS UMR8038, Université de Paris, Paris, France.; Pokaż więcej
Źródło:: Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 252-268.
Typ publikacji:: Journal Article
MeSH Terms:: Molecular Docking Simulation*
Enzyme Inhibitors/*pharmacology
Heterocyclic Compounds/*pharmacology
Nitrogen/*pharmacology
Polycyclic Compounds/*pharmacology
Thymidine Phosphorylase/*antagonists & inhibitors
Cell Line ; Cell Survival/drug effects ; Dose-Response Relationship, Drug ; Enzyme Inhibitors/chemical synthesis ; Enzyme Inhibitors/chemistry ; Heterocyclic Compounds/chemical synthesis ; Heterocyclic Compounds/chemistry ; Humans ; Molecular Structure ; Nitrogen/chemistry ; Polycyclic Compounds/chemical synthesis ; Polycyclic Compounds/chemistry ; Structure-Activity Relationship ; Thymidine Phosphorylase/metabolism

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Skocz do pozycji: 10.

Tytuł:: Multifaceted Computational Modeling in Glycoscience.
Autorzy:: Perez S; Centre de Recherche sur les Macromolecules Vegetales, University of Grenoble-Alpes, Centre National de la Recherche Scientifique, Grenoble F-38041, France.
Makshakova O; FRC Kazan Scientific Center of Russian Academy of Sciences, Kazan Institute of Biochemistry and Biophysics, Kazan 420111, Russia.; Pokaż więcej
Źródło:: Chemical reviews [Chem Rev] 2022 Oct 26; Vol. 122 (20), pp. 15914-15970. Date of Electronic Publication: 2022 Jul 05.
Typ publikacji:: Journal Article; Review; Research Support, Non-U.S. Gov't
MeSH Terms:: Carbohydrates*/chemistry
Molecular Dynamics Simulation*
Molecular Docking Simulation*
Glycolipids/chemistry ; Glycosaminoglycans/chemistry ; Lectins/chemistry ; Lipopolysaccharides/chemistry ; Polysaccharides/chemistry

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Szczegóły

Skocz do pozycji: 11.

Tytuł:: Computational approach to decode the mechanism of curcuminoids against neuropathic pain.
Autorzy:: Xiang C; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, China. Electronic address: .
Chen C; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, China. Electronic address: .
Li X; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, China. Electronic address: .
Wu Y; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, China. Electronic address: .
Xu Q; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, China. Electronic address: .
Wen L; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, China. Electronic address: .
Xiong W; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, China. Electronic address: .
Liu Y; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, China. Electronic address: .
Zhang T; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, China. Electronic address: .
Dou C; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, China. Electronic address: .
Ding X; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, China. Electronic address: .
Hu L; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, China. Electronic address: .
Chen F; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, China. Electronic address: .
Yan Z; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, China. Electronic address: .
Liang L; Department of Physiology and Pathophysiology, Institute of Neuroscience, Translational Medicine Institute, School of Basic Medical Sciences, Xi'an Jiaotong University Health Science Center, Xi'an, Shanxi, China. Electronic address: .
Wei G; School of Life Science and Engineering, Southwest Jiaotong University, Chengdu, China. Electronic address: .; Pokaż więcej
Źródło:: Computers in biology and medicine [Comput Biol Med] 2022 Aug; Vol. 147, pp. 105739. Date of Electronic Publication: 2022 Jun 23.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Curcuma*/chemistry
Curcumin*/chemistry
Curcumin*/pharmacology
Diarylheptanoids*/chemistry
Diarylheptanoids*/pharmacology
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Neuralgia*/drug therapy
Databases, Factual ; ErbB Receptors/metabolism ; Glycogen Synthase Kinase 3 beta/metabolism ; Molecular Targeted Therapy ; Nitrogen/metabolism ; Serotonin/metabolism ; Tumor Necrosis Factor-alpha/metabolism

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Skocz do pozycji: 12.

Tytuł:: BioExcel Building Blocks Workflows (BioBB-Wfs), an integrated web-based platform for biomolecular simulations.
Autorzy:: Bayarri G; Institute for Research in Biomedicine (IRB Barcelona). The Barcelona Institute of Science and Technology. Baldiri Reixac 10-12, 08028 Barcelona, Spain.
Andrio P; Barcelona Supercomputing Center (BSC), Jordi Girona 29, 08034, Barcelona, Spain.
Hospital A; Institute for Research in Biomedicine (IRB Barcelona). The Barcelona Institute of Science and Technology. Baldiri Reixac 10-12, 08028 Barcelona, Spain.
Orozco M; Institute for Research in Biomedicine (IRB Barcelona). The Barcelona Institute of Science and Technology. Baldiri Reixac 10-12, 08028 Barcelona, Spain.; Department of Biochemistry and Molecular Biology, University of Barcelona, 08028 Barcelona, Spain.
Gelpí JL; Barcelona Supercomputing Center (BSC), Jordi Girona 29, 08034, Barcelona, Spain.; Department of Biochemistry and Molecular Biology, University of Barcelona, 08028 Barcelona, Spain.; Pokaż więcej
Źródło:: Nucleic acids research [Nucleic Acids Res] 2022 Jul 05; Vol. 50 (W1), pp. W99-W107.
Typ publikacji:: Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:: Internet*
Proteins*/chemistry
Software*
User-Computer Interface*
Workflow*
Molecular Dynamics Simulation*
Molecular Docking Simulation*
Ligands

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Szczegóły

Skocz do pozycji: 13.

Tytuł:: Scouting Different Phosphodiesterase 4 Inhibitor Chemotypes in Silico To Guide the Design of Anti-inflammatory/Antioxidant Agents.
Autorzy:: Cichero E; Department of Pharmacy (DIFAR), Section of Medicinal Chemistry, University of Genova, Viale Benedetto XV 3, 16132, Genova, Italy.
Rapetti F; Department of Pharmacy (DIFAR), Section of Medicinal Chemistry, University of Genova, Viale Benedetto XV 3, 16132, Genova, Italy.
Lusardi M; Department of Pharmacy (DIFAR), Section of Medicinal Chemistry, University of Genova, Viale Benedetto XV 3, 16132, Genova, Italy.
Scarano N; Department of Pharmacy (DIFAR), Section of Medicinal Chemistry, University of Genova, Viale Benedetto XV 3, 16132, Genova, Italy.
Alfei S; Department of Pharmacy (DIFAR), Section of Organic Chemistry, University of Genova, Viale Cembrano 4, 16148, Genova, Italy.
Altieri P; Department of Internal Medicine, School of Medical and Pharmaceutical Sciences, University of Genova, Viale Benedetto XV 3, 16132, Genova, Italy.
Garibaldi S; Department of Internal Medicine, School of Medical and Pharmaceutical Sciences, University of Genova, Viale Benedetto XV 3, 16132, Genova, Italy.
Ameri P; Department of Internal Medicine, School of Medical and Pharmaceutical Sciences, University of Genova, Viale Benedetto XV 3, 16132, Genova, Italy.
Grazia Signorello M; Department of Pharmacy, Biochemistry Lab, University of Genova, Viale Benedetto XV 3, 16132, Genova, Italy.
Brullo C; Department of Pharmacy (DIFAR), Section of Medicinal Chemistry, University of Genova, Viale Benedetto XV 3, 16132, Genova, Italy.; Pokaż więcej
Źródło:: ChemMedChem [ChemMedChem] 2023 May 02; Vol. 18 (9), pp. e202300046. Date of Electronic Publication: 2023 Mar 10.
Typ publikacji:: Journal Article
MeSH Terms:: Phosphodiesterase 4 Inhibitors*/pharmacology
Antioxidants/pharmacology ; Molecular Docking Simulation ; Endothelial Cells ; Cyclic Nucleotide Phosphodiesterases, Type 4/chemistry ; Anti-Inflammatory Agents/pharmacology ; Anti-Inflammatory Agents/chemistry ; Catechols/chemistry

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Skocz do pozycji: 14.

Tytuł:: Characterization of the Interactions between Minocycline Hydrochloride and Trypsin with Spectroscopic and Molecular Docking Technology.
Autorzy:: Wang X; School of Chemistry and Chemical Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, China.; Inner Mongolia Engineering Research Center of Comprehensive Utilization of Bio-coal Chemical Industry, Baotou 014010, China.
Sun J; School of Chemistry and Chemical Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, China.
Ma L; School of Chemistry and Chemical Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, China.; Inner Mongolia Engineering Research Center of Comprehensive Utilization of Bio-coal Chemical Industry, Baotou 014010, China.
Nie Z; School of Life Sciences, Tsinghua University, Beijing 100084, China.
Sai H; School of Chemistry and Chemical Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, China.
Cheng J; School of Chemistry and Chemical Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, China.
Duan J; School of Chemistry and Chemical Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, China.; Pokaż więcej
Źródło:: Molecules (Basel, Switzerland) [Molecules] 2023 Mar 15; Vol. 28 (6). Date of Electronic Publication: 2023 Mar 15.
Typ publikacji:: Journal Article
MeSH Terms:: Minocycline*
Molecular Docking Simulation ; Trypsin/chemistry ; Protein Binding ; Spectrophotometry, Ultraviolet ; Thermodynamics ; Circular Dichroism ; Spectrometry, Fluorescence ; Binding Sites

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Skocz do pozycji: 15.

Tytuł:: Rutin impedes human low-density lipoprotein from non-enzymatic glycation: A mechanistic insight against diabetes-related disorders.
Autorzy:: Wani MJ; Department of Biochemistry, J.N.M.C., Faculty of Medicine, Aligarh Muslim University, Aligarh 202002, U.P., India. Electronic address: .
Salman KA; Department of Biochemistry, J.N.M.C., Faculty of Medicine, Aligarh Muslim University, Aligarh 202002, U.P., India.
Hashmi MA; Interdisciplinary Biotechnology Unit, Faculty of Life Science, Aligarh Muslim University, Aligarh 202002, U.P., India.
Siddiqui S; Department of Biochemistry, J.N.M.C., Faculty of Medicine, Aligarh Muslim University, Aligarh 202002, U.P., India.
Moin S; Department of Biochemistry, J.N.M.C., Faculty of Medicine, Aligarh Muslim University, Aligarh 202002, U.P., India.; Pokaż więcej
Źródło:: International journal of biological macromolecules [Int J Biol Macromol] 2023 May 31; Vol. 238, pp. 124151. Date of Electronic Publication: 2023 Mar 22.
Typ publikacji:: Journal Article
MeSH Terms:: Cardiovascular Diseases*
Diabetes Mellitus*
Humans ; Lipoproteins, LDL/metabolism ; Rutin/pharmacology ; Maillard Reaction ; Molecular Docking Simulation ; Glycation End Products, Advanced

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Skocz do pozycji: 16.

Tytuł:: Interaction between Chinese quince fruit proanthocyanidins and bovine serum albumin: Antioxidant activity, thermal stability and heterocyclic amine inhibition.
Autorzy:: Gao HH; College of Food Science and Engineering & Institute of Special Oilseed Processing and Technology, Henan University of Technology, Zhengzhou 450001, China.
Hou NC; College of Food Science and Engineering & Institute of Special Oilseed Processing and Technology, Henan University of Technology, Zhengzhou 450001, China.
Gao X; College of Food Science and Engineering & Institute of Special Oilseed Processing and Technology, Henan University of Technology, Zhengzhou 450001, China.
Yuan JY; College of Food Science and Engineering & Institute of Special Oilseed Processing and Technology, Henan University of Technology, Zhengzhou 450001, China.
Kong WQ; College of Food Science and Engineering & Institute of Special Oilseed Processing and Technology, Henan University of Technology, Zhengzhou 450001, China.
Zhang CX; College of Food Science and Engineering & Institute of Special Oilseed Processing and Technology, Henan University of Technology, Zhengzhou 450001, China.
Qin Z; College of Food Science and Engineering & Institute of Special Oilseed Processing and Technology, Henan University of Technology, Zhengzhou 450001, China. Electronic address: .
Liu HM; College of Food Science and Engineering & Institute of Special Oilseed Processing and Technology, Henan University of Technology, Zhengzhou 450001, China.
Wang XD; College of Food Science and Engineering & Institute of Special Oilseed Processing and Technology, Henan University of Technology, Zhengzhou 450001, China. Electronic address: .; Pokaż więcej
Źródło:: International journal of biological macromolecules [Int J Biol Macromol] 2023 May 31; Vol. 238, pp. 124046. Date of Electronic Publication: 2023 Mar 16.
Typ publikacji:: Journal Article
MeSH Terms:: Proanthocyanidins*/pharmacology
Rosaceae*
Amines/chemistry ; Antioxidants/chemistry ; Circular Dichroism ; Fruit/metabolism ; Molecular Docking Simulation ; Serum Albumin, Bovine/chemistry ; Spectrometry, Fluorescence

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Skocz do pozycji: 17.

Tytuł:: Synthesis and biological evaluation of new kojic acid-1,3,4-oxadiazole hybrids as tyrosinase inhibitors and their application in the anti-browning of fresh-cut mushrooms.
Autorzy:: Wang G; State Key Laboratory of Functions and Applications of Medicinal Plants, Guizhou Provincial Key Laboratory of Pharmaceutics, Guizhou Medical University, Guiyang, China. Electronic address: .
He M; State Key Laboratory of Functions and Applications of Medicinal Plants, Guizhou Provincial Key Laboratory of Pharmaceutics, Guizhou Medical University, Guiyang, China; Teaching and Research Section of Natural Medicinal Chemistry, School of Pharmacy, Guizhou Medical University, Guiyang, China.
Huang Y; Engineering Research Center for the Development and Application of Ethnic Medicine and TCM (Ministry of Education), Guizhou Medical University, Guiyang, China.
Peng Z; Clinical Trails Center, The Affiliated Hospital of Guizhou Medical University, Guiyang, China. Electronic address: .; Pokaż więcej
Źródło:: Food chemistry [Food Chem] 2023 May 30; Vol. 409, pp. 135275. Date of Electronic Publication: 2022 Dec 22.
Typ publikacji:: Journal Article
MeSH Terms:: Enzyme Inhibitors*/chemistry
Agaricales*/metabolism
Molecular Docking Simulation ; Copper ; Monophenol Monooxygenase ; Structure-Activity Relationship ; Molecular Structure

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Skocz do pozycji: 18.

Tytuł:: Improve stability and application of rice oil bodies via surface modification with ferulic acid, (-)-epicatechin, and phytic acid.
Autorzy:: Wang H; College of Food Science and Engineering, Wuhan Polytechnic University, Wuhan 30023, Hubei, PR China.
Chen L; College of Food Science and Engineering, Wuhan Polytechnic University, Wuhan 30023, Hubei, PR China.
Wu S; College of Food Science and Engineering, Wuhan Polytechnic University, Wuhan 30023, Hubei, PR China.
Jin W; College of Food Science and Engineering, Wuhan Polytechnic University, Wuhan 30023, Hubei, PR China; Hubei Key Laboratory for Processing and Transformation of Agricultural Products, Wuhan Polytechnic University, Wuhan 430023, Hubei, PR China; Laboratory for Deep Processing of Major Grain and Oil, Ministry of Education, Wuhan 430023, Hubei, PR China.
Shen W; College of Food Science and Engineering, Wuhan Polytechnic University, Wuhan 30023, Hubei, PR China; Hubei Key Laboratory for Processing and Transformation of Agricultural Products, Wuhan Polytechnic University, Wuhan 430023, Hubei, PR China; Laboratory for Deep Processing of Major Grain and Oil, Ministry of Education, Wuhan 430023, Hubei, PR China.
Hu Z; College of Food Science and Engineering, Wuhan Polytechnic University, Wuhan 30023, Hubei, PR China; Hubei Key Laboratory for Processing and Transformation of Agricultural Products, Wuhan Polytechnic University, Wuhan 430023, Hubei, PR China; Laboratory for Deep Processing of Major Grain and Oil, Ministry of Education, Wuhan 430023, Hubei, PR China.
Huang W; College of Food Science and Engineering, Wuhan Polytechnic University, Wuhan 30023, Hubei, PR China; Hubei Key Laboratory for Processing and Transformation of Agricultural Products, Wuhan Polytechnic University, Wuhan 430023, Hubei, PR China; Laboratory for Deep Processing of Major Grain and Oil, Ministry of Education, Wuhan 430023, Hubei, PR China. Electronic address: .
Liu G; Pharmacy Department, Renmin Hospital of Wuhan University, Wuhan 430060, Hubei, PR China. Electronic address: liugang_.; Pokaż więcej
Źródło:: Food chemistry [Food Chem] 2023 May 30; Vol. 409, pp. 135274. Date of Electronic Publication: 2022 Dec 21.
Typ publikacji:: Journal Article
MeSH Terms:: Catechin*/metabolism
Oryza*/chemistry
Phytic Acid/metabolism ; Lipid Droplets/metabolism ; Plant Proteins/metabolism ; Plant Oils/chemistry ; Spectroscopy, Fourier Transform Infrared ; Molecular Docking Simulation

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Szczegóły

Skocz do pozycji: 19.

Tytuł:: GalaxyDock2-HEME: Protein-ligand docking for heme proteins.
Autorzy:: Lee C; Department of Chemistry, Seoul National University, Seoul, Republic of Korea.
Yang J; Galux Inc, Gwanak-gu, Seoul, Republic of Korea.
Kwon S; Galux Inc, Gwanak-gu, Seoul, Republic of Korea.
Seok C; Department of Chemistry, Seoul National University, Seoul, Republic of Korea.; Galux Inc, Gwanak-gu, Seoul, Republic of Korea.; Pokaż więcej
Źródło:: Journal of computational chemistry [J Comput Chem] 2023 May 30; Vol. 44 (14), pp. 1369-1380. Date of Electronic Publication: 2023 Feb 21.
Typ publikacji:: Journal Article
MeSH Terms:: Hemeproteins*
Ligands ; Heme ; Molecular Docking Simulation ; Protein Binding ; Algorithms

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na półce

Szczegóły

Skocz do pozycji: 20.

Tytuł:: Discovery of CLEC2B as a diagnostic biomarker and screening of celastrol as a candidate drug for psoriatic arthritis through bioinformatics analysis.
Autorzy:: Niu M; Department of Rheumatology Immunology and Endocrinology, Honghui Hospital, Xi'an Jiaotong University, Xi'an, 710061, Shaanxi, China.
Yuan J; Department of Rheumatology Immunology and Endocrinology, Honghui Hospital, Xi'an Jiaotong University, Xi'an, 710061, Shaanxi, China.
Yan M; Department of Rheumatology Immunology and Endocrinology, Honghui Hospital, Xi'an Jiaotong University, Xi'an, 710061, Shaanxi, China.
Yang G; Department of Rheumatology Immunology and Endocrinology, Honghui Hospital, Xi'an Jiaotong University, Xi'an, 710061, Shaanxi, China.
Yan Z; Department of Rheumatology Immunology and Endocrinology, Honghui Hospital, Xi'an Jiaotong University, Xi'an, 710061, Shaanxi, China.
Yang X; Department of Rheumatology Immunology and Endocrinology, Honghui Hospital, Xi'an Jiaotong University, Xi'an, 710061, Shaanxi, China. .; Pokaż więcej
Źródło:: Journal of orthopaedic surgery and research [J Orthop Surg Res] 2023 May 29; Vol. 18 (1), pp. 390. Date of Electronic Publication: 2023 May 29.
Typ publikacji:: Journal Article
MeSH Terms:: Arthritis, Psoriatic*/diagnosis
Arthritis, Psoriatic*/drug therapy
Arthritis, Psoriatic*/genetics
Animals ; Molecular Docking Simulation ; Biomarkers ; Computational Biology

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