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Wyszukujesz frazę ""Molecular Docking Simulation"" wg kryterium: Temat


Tytuł:
New amide and diterpene alkaloids with anticholinesterase activity from Delphinium cyphoplectrum roots.
Autorzy:
Salehi A; Department of Pharmacognosy, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran.
Zolfaghari B; Department of Pharmacognosy, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran.
Aghaei M; Department of Clinical Biochemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran.
Sirous H; Bioinformatics Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran.
Sadeghi M; Department of Cell and Molecular Biology and Microbiology, Faculty of Biological Sciences and Technology, University of Isfahan, Isfahan, Iran.
Gholami MR; Department of Pharmacognosy, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran.
Reisi P; Department of Physiology, School of Medicine, Isfahan University of Medical Sciences, Isfahan, Iran.
Ghanadian M; Department of Pharmacognosy, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran. .; Isfahan Pharmaceutical Sciences Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran. .
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Źródło:
Daru : journal of Faculty of Pharmacy, Tehran University of Medical Sciences [Daru] 2024 Jun; Vol. 32 (1), pp. 237-251. Date of Electronic Publication: 2024 Mar 18.
Typ publikacji:
Journal Article
MeSH Terms:
Cholinesterase Inhibitors*/pharmacology
Cholinesterase Inhibitors*/chemistry
Molecular Docking Simulation*
Delphinium*/chemistry
Plant Roots*/chemistry
Diterpene Alkaloids/chemistry ; Acetylcholinesterase/chemistry ; Acetylcholinesterase/metabolism ; Plant Extracts/chemistry ; Plant Extracts/pharmacology ; Alkaloids/chemistry ; Alkaloids/pharmacology ; Alkaloids/isolation & purification ; Animals ; Diterpenes/chemistry ; Diterpenes/pharmacology ; Diterpenes/isolation & purification
Czasopismo naukowe
Tytuł:
In-vitro and in-silico analyses of the thrombolytic potential of green kiwifruit.
Autorzy:
Pinontoan R; Department of Biology, Universitas Pelita Harapan, Tangerang, 15811, Indonesia. .
Purnomo JS; Department of Biology, Universitas Pelita Harapan, Tangerang, 15811, Indonesia.
Avissa EB; Department of Biology, Universitas Pelita Harapan, Tangerang, 15811, Indonesia.
Tanojo JP; Center of Excellence Applied Science Academy, Sekolah Pelita Harapan Lippo Village, Tangerang, 15810, Indonesia.
Djuan M; Department of Biology, Universitas Pelita Harapan, Tangerang, 15811, Indonesia.
Vidian V; Department of Biology, Universitas Pelita Harapan, Tangerang, 15811, Indonesia.
Samantha A; Department of Biology, Universitas Pelita Harapan, Tangerang, 15811, Indonesia.
Jo J; Department of Biology, Universitas Pelita Harapan, Tangerang, 15811, Indonesia.; Mochtar Riady Institute for Nanotechnology, Lippo Karawaci, Tangerang, 15810, Indonesia.
Steven E; Center of Excellence Applied Science Academy, Sekolah Pelita Harapan Lippo Village, Tangerang, 15810, Indonesia.; Emmerich Research Center, Jakarta, 14450, Indonesia.
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Źródło:
Scientific reports [Sci Rep] 2024 Jun 14; Vol. 14 (1), pp. 13799. Date of Electronic Publication: 2024 Jun 14.
Typ publikacji:
Journal Article
MeSH Terms:
Actinidia*/chemistry
Molecular Docking Simulation*
Fibrinolytic Agents*/chemistry
Fibrinolytic Agents*/pharmacology
Molecular Dynamics Simulation*
Plant Extracts/chemistry ; Plant Extracts/pharmacology ; Fruit/chemistry ; Fibrin/metabolism ; Fibrin/chemistry ; Animals ; Humans ; Computer Simulation ; Cysteine Endopeptidases/chemistry ; Cysteine Endopeptidases/metabolism
Czasopismo naukowe
Tytuł:
Synthesis of novel aryl-substituted 2-aminopyridine derivatives by the cascade reaction of 1,1-enediamines with vinamidinium salts to develop novel anti-Alzheimer agents.
Autorzy:
Loori S; Department of Chemistry, Faculty of Sciences, Persian Gulf University, Bushehr, 75169, Iran.
Pourtaher H; Department of Chemistry, Faculty of Sciences, Persian Gulf University, Bushehr, 75169, Iran.
Mehranpour A; Department of Chemistry, Faculty of Sciences, Persian Gulf University, Bushehr, 75169, Iran. .
Hasaninejad A; Department of Chemistry, Faculty of Sciences, Persian Gulf University, Bushehr, 75169, Iran.
Eftekharian M; Student Research Committee, Jahrom University of Medical Sciences, Jahrom, Iran.
Iraji A; Department of Persian Medicine, School of Medicine, Research Center for Traditional Medicine and History of Medicine, Shiraz University of Medical Sciences, Shiraz, Iran. .; Stem Cells Technology Research Center, Shiraz University of Medical Sciences, Shiraz, Iran. .
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Źródło:
Scientific reports [Sci Rep] 2024 Jun 14; Vol. 14 (1), pp. 13780. Date of Electronic Publication: 2024 Jun 14.
Typ publikacji:
Journal Article
MeSH Terms:
Cholinesterase Inhibitors*/pharmacology
Cholinesterase Inhibitors*/chemical synthesis
Cholinesterase Inhibitors*/chemistry
Alzheimer Disease*/drug therapy
Aminopyridines*/chemistry
Aminopyridines*/chemical synthesis
Aminopyridines*/pharmacology
Acetylcholinesterase*/metabolism
Acetylcholinesterase*/chemistry
Butyrylcholinesterase*/metabolism
Butyrylcholinesterase*/chemistry
Molecular Docking Simulation*
Humans ; Structure-Activity Relationship ; Imines/chemistry ; Imines/pharmacology ; Imines/chemical synthesis
Czasopismo naukowe
Tytuł:
In vitro and in silico investigation of effects of antimicrobial peptides from Solanaceae plants against rice sheath blight pathogen Rhizoctinia solani.
Autorzy:
Mustapha T; Department of Biological Sciences, Federal University, Dutse, Nigeria.
B S; Jawaharlal Nehru Tropical Botanic Garden and Research Institute, Trivandrum, India.
Zubair T; Notre Dame College, Dhaka, Bangladesh.
Patil RB; Department of Pharmaceutical Chemistry, Sinhgad Technical Education Society's, Sinhgad College of Pharmacy, Vadgaon (Bk), Pune, Maharashtra, India.
Bhongade BA; Department of Pharmaceutical Chemistry, RAK College of Pharmacy, RAK Medical & Health Sciences University, Ras Al Khaimah, United Arab Emirates.
Sangshetti JN; Y. B. Chavan College of Pharmacy, Dr. Rafiq Zakaria Campus, Rauza Baugh, Aurangabad, (MS), India.
Mali A; Cancer Research Lab, Interactive Research School for Health Affairs (IRSHA), Bharati Vidyapeeth (Deemed to be University), Pune, Maharashtra, India.
Babalola BJ; Department of Biological Sciences, Federal University, Dutse, Nigeria.
Moin AT; Faculty of Biological Sciences, Department of Genetic Engineering and Biotechnology, University of Chittagong, Chattogram, Bangladesh.
Islam T; Institute of Biotechnology and Genetic Engineering (IBGE), Bangabandhu Sheikh Mujibur Rahman Agricultural University (BSMRAU), Gazipur, Bangladesh.
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Źródło:
PloS one [PLoS One] 2024 Jun 13; Vol. 19 (6), pp. e0302440. Date of Electronic Publication: 2024 Jun 13 (Print Publication: 2024).
Typ publikacji:
Journal Article
MeSH Terms:
Oryza*/microbiology
Plant Diseases*/microbiology
Molecular Docking Simulation*
Rhizoctonia*/drug effects
Molecular Dynamics Simulation*
Antimicrobial Peptides/pharmacology ; Antimicrobial Peptides/chemistry ; Antifungal Agents/pharmacology ; Antifungal Agents/chemistry ; Antifungal Agents/isolation & purification ; Solanum tuberosum/microbiology ; Plant Extracts/chemistry ; Plant Extracts/pharmacology ; Solanaceae/chemistry ; Microbial Sensitivity Tests ; Computer Simulation ; Capsicum/microbiology ; Capsicum/chemistry
SCR Organism:
Rhizoctonia solani
Czasopismo naukowe
Tytuł:
Identifying the mechanism of polysaccharopeptide against breast cancer based on network pharmacology and experimental verification.
Autorzy:
Xu C; Shaanxi Provincial Key Laboratory of Infection and Immune Diseases, Shaanxi Provincial People's Hospital, Xi'an, 710068, Shaanxi, China.; Shaanxi Province Research Center of Cell Immunological Engineering and Technology, Xi'an, 710068, Shaanxi, China.
Sun L; Shaanxi Provincial Key Laboratory of Infection and Immune Diseases, Shaanxi Provincial People's Hospital, Xi'an, 710068, Shaanxi, China.; Shaanxi Province Research Center of Cell Immunological Engineering and Technology, Xi'an, 710068, Shaanxi, China.
Wang H; Department of Breast Disease Center, Shaanxi Provincial Cancer Hospital, Xi'an, 710065, Shaanxi, China.
Sun J; Shaanxi Provincial Key Laboratory of Infection and Immune Diseases, Shaanxi Provincial People's Hospital, Xi'an, 710068, Shaanxi, China.; Shaanxi Province Research Center of Cell Immunological Engineering and Technology, Xi'an, 710068, Shaanxi, China.
Feng Y; Shaanxi Provincial Key Laboratory of Infection and Immune Diseases, Shaanxi Provincial People's Hospital, Xi'an, 710068, Shaanxi, China.; Shaanxi Province Research Center of Cell Immunological Engineering and Technology, Xi'an, 710068, Shaanxi, China.
Wang X; Department of Surgical Oncology, Shaanxi Provincial People's Hospital, 256 Youyi Road, Xi'an, 710068, Shaanxi, China.
Song Z; Department of Surgical Oncology, Shaanxi Provincial People's Hospital, 256 Youyi Road, Xi'an, 710068, Shaanxi, China. .
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Źródło:
BMC cancer [BMC Cancer] 2024 Jun 13; Vol. 24 (1), pp. 726. Date of Electronic Publication: 2024 Jun 13.
Typ publikacji:
Journal Article
MeSH Terms:
Breast Neoplasms*/drug therapy
Breast Neoplasms*/pathology
Breast Neoplasms*/metabolism
Molecular Docking Simulation*
Cell Proliferation*/drug effects
Network Pharmacology*
Apoptosis*/drug effects
STAT3 Transcription Factor*/metabolism
Xenograft Model Antitumor Assays*
Janus Kinase 2*/metabolism
Humans ; Female ; Animals ; Mice ; Cell Line, Tumor ; Proteoglycans/pharmacology ; MCF-7 Cells ; Mice, Nude ; Gene Expression Regulation, Neoplastic/drug effects ; Signal Transduction/drug effects
Czasopismo naukowe
Tytuł:
Cinnamon nanoemulsion mitigates acetamiprid-induced hepatic and renal toxicity in rats: biochemical, histopathological, immunohistochemical, and molecular docking analysis.
Autorzy:
Aioub AAA; Plant Protection Department, Faculty of Agriculture, Zagazig University, Zagazig, 44511, Egypt. .
Abdelnour SA; Animal Production Department, Faculty of Agriculture, Zagazig University, Zagazig, 44511, Egypt.
Hashem AS; Stored Product Pests Research Department, Plant Protection Research Institute, Agricultural Research Center, Sakha, Kafr El-Sheikh, 33717, Egypt.
Maher M; Department of Biochemistry, Faculty of Agriculture, Zagazig University, Zagazig, 44511, Egypt.
Abdel-Wahab SIZ; Plant Protection Department, Faculty of Agriculture, Zagazig University, Zagazig, 44511, Egypt.
Alkeridis LA; Department of Biology, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia.
Shukry M; Physiology Department, Faculty of Veterinary Medicine, kafrelsheikh University, kafrelsheikh, 33516, Egypt.
Sayed SM; Department of Economic Entomology and Pesticides, Faculty of Agriculture, Cairo University, Giza, 12613, Egypt.; Department of Science and Technology, University College-Ranyah, Taif University, B.O. Box 11099, Taif, 21944, Saudi Arabia.
Elsobki AEA; Plant Protection Department, Faculty of Agriculture, Zagazig University, Zagazig, 44511, Egypt.
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Źródło:
BMC veterinary research [BMC Vet Res] 2024 Jun 12; Vol. 20 (1), pp. 256. Date of Electronic Publication: 2024 Jun 12.
Typ publikacji:
Journal Article
MeSH Terms:
Neonicotinoids*/pharmacology
Cinnamomum zeylanicum*/chemistry
Insecticides*/toxicity
Emulsions*/chemistry
Emulsions*/pharmacology
Molecular Docking Simulation*
Liver*/drug effects
Liver*/pathology
Animals ; Rats ; Male ; Kidney/drug effects ; Kidney/pathology ; Oxidative Stress/drug effects ; Chemical and Drug Induced Liver Injury/drug therapy ; Chemical and Drug Induced Liver Injury/prevention & control ; Antioxidants/pharmacology ; Kidney Diseases/chemically induced ; Kidney Diseases/prevention & control ; Kidney Diseases/pathology ; Rats, Sprague-Dawley
Czasopismo naukowe
Tytuł:
Investigating the potential of 6-substituted 3-formyl chromone derivatives as anti-diabetic agents using in silico methods.
Autorzy:
Saif MZ; Department of Biochemistry and Microbiology, North South University, Bashundhara,, Dhaka, 1217, Bangladesh.
Esha NJI; Department of Biochemistry and Microbiology, North South University, Bashundhara,, Dhaka, 1217, Bangladesh.
Quayum ST; Department of Biochemistry and Microbiology, North South University, Bashundhara,, Dhaka, 1217, Bangladesh.
Rahman S; Biological and Environmental Sensing Research Unit, King Abdullah Institute for Nanotechnology, King Saud University, 11451, Riyadh, Saudi Arabia. .
Al-Gawati MA; Biological and Environmental Sensing Research Unit, King Abdullah Institute for Nanotechnology, King Saud University, 11451, Riyadh, Saudi Arabia.
Alsowygh G; Biological and Environmental Sensing Research Unit, King Abdullah Institute for Nanotechnology, King Saud University, 11451, Riyadh, Saudi Arabia.
Albrithen H; Biological and Environmental Sensing Research Unit, King Abdullah Institute for Nanotechnology, King Saud University, 11451, Riyadh, Saudi Arabia.; Research Chair for Tribology, Surface, and Interface Sciences, Department of Physics and Astronomy, College of Science, King Saud University, 11451, Riyadh, Saudi Arabia.
Alodhayb AN; Biological and Environmental Sensing Research Unit, King Abdullah Institute for Nanotechnology, King Saud University, 11451, Riyadh, Saudi Arabia. .; Research Chair for Tribology, Surface, and Interface Sciences, Department of Physics and Astronomy, College of Science, King Saud University, 11451, Riyadh, Saudi Arabia. .
Poirier RA; Department of Chemistry, Memorial University, St. John's, Newfoundland, A1B 3X7, Canada. .
Uddin KM; Department of Biochemistry and Microbiology, North South University, Bashundhara,, Dhaka, 1217, Bangladesh. .
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Źródło:
Scientific reports [Sci Rep] 2024 Jun 08; Vol. 14 (1), pp. 13221. Date of Electronic Publication: 2024 Jun 08.
Typ publikacji:
Journal Article
MeSH Terms:
Chromones*/chemistry
Chromones*/pharmacology
Molecular Docking Simulation*
Hypoglycemic Agents*/chemistry
Hypoglycemic Agents*/pharmacology
Humans ; Computer Simulation
Czasopismo naukowe
Tytuł:
New sulfonamide-based glycosides incorporated 1,2,3-triazole as cytotoxic agents through VEGFR-2 and carbonic anhydrase inhibitory activity.
Autorzy:
Abbas HS; Department of Photochemistry, National Research Centre, Cairo, 12622, Egypt. .
Nossier ES; Department of Pharmaceutical Medicinal Chemistry and Drug Design Department, Faculty of Pharmacy (Girls), Al-Azhar University, Cairo, 11754, Egypt.; The National Committee of Drugs, Academy of Scientific Research and Technology, Cairo, 11516, Egypt.
El-Manawaty MA; Pharmacognosy Department, Pharmaceutical and Drug Industries Research Institute, National Research Centre, Cairo, 12622, Egypt.
El-Bayaa MN; Department of Photochemistry, National Research Centre, Cairo, 12622, Egypt.; Department of Chemistry, College of Science, Qassim University, 51452, Buraidah, Saudi Arabia.
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Źródło:
Scientific reports [Sci Rep] 2024 Jun 06; Vol. 14 (1), pp. 13028. Date of Electronic Publication: 2024 Jun 06.
Typ publikacji:
Journal Article
MeSH Terms:
Carbonic Anhydrase Inhibitors*/chemistry
Carbonic Anhydrase Inhibitors*/pharmacology
Sulfonamides*/chemistry
Sulfonamides*/pharmacology
Glycosides*/chemistry
Glycosides*/pharmacology
Triazoles*/chemistry
Triazoles*/pharmacology
Vascular Endothelial Growth Factor Receptor-2*/antagonists & inhibitors
Vascular Endothelial Growth Factor Receptor-2*/metabolism
Antineoplastic Agents*/pharmacology
Antineoplastic Agents*/chemistry
Molecular Docking Simulation*
Humans ; Carbonic Anhydrase IX/metabolism ; Carbonic Anhydrase IX/antagonists & inhibitors ; Carbonic Anhydrases/metabolism ; Carbonic Anhydrases/chemistry ; MCF-7 Cells ; Hep G2 Cells ; Cell Line, Tumor ; Antigens, Neoplasm/metabolism ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł:
Gene expression and anticancer evaluation of Kigelia africana (Lam.) Benth. Extracts using MDA-MB-231 and MCF-7 cell lines.
Autorzy:
Kalsoom A; Institute of Molecular Biology (IMBB), Center for Research in Molecular Medicine (CRiMM), The University of Lahore, Lahore, Pakistan.
Altaf A; Institute of Molecular Biology (IMBB), Center for Research in Molecular Medicine (CRiMM), The University of Lahore, Lahore, Pakistan.
Sattar H; Institute of Molecular Biology (IMBB), Center for Research in Molecular Medicine (CRiMM), The University of Lahore, Lahore, Pakistan.
Maqbool T; Institute of Molecular Biology (IMBB), Center for Research in Molecular Medicine (CRiMM), The University of Lahore, Lahore, Pakistan.
Sajjad M; School of Biological Sciences, Punjab University, Lahore, Pakistan.
Jilani MI; Department of Chemistry, The University of Lahore, Lahore, Pakistan.
Shabbir G; Pakistan Council of Scientific and Industrial Research (PCSIR), Islamabad, Pakistan.
Aftab S; Department of Biochemistry and Biophysics, Stockholm University, Stockholm, Sweden.
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Źródło:
PloS one [PLoS One] 2024 Jun 05; Vol. 19 (6), pp. e0303134. Date of Electronic Publication: 2024 Jun 05 (Print Publication: 2024).
Typ publikacji:
Journal Article
MeSH Terms:
Plant Extracts*/pharmacology
Plant Extracts*/chemistry
Molecular Docking Simulation*
Tumor Suppressor Protein p53*/genetics
Tumor Suppressor Protein p53*/metabolism
Humans ; MCF-7 Cells ; Cell Proliferation/drug effects ; Cell Line, Tumor ; Antineoplastic Agents, Phytogenic/pharmacology ; Antineoplastic Agents, Phytogenic/chemistry ; Breast Neoplasms/drug therapy ; Breast Neoplasms/genetics ; Breast Neoplasms/pathology ; Breast Neoplasms/metabolism ; Gene Expression Regulation, Neoplastic/drug effects ; Female ; HEK293 Cells ; Proto-Oncogene Proteins c-bcl-2/genetics ; Proto-Oncogene Proteins c-bcl-2/metabolism
Czasopismo naukowe
Tytuł:
Therapeutic potential activity of quercetin complexes against Streptococcus pneumoniae.
Autorzy:
Osman ME; Botany and Microbiology Department, Faculty of Science, Helwan University, Ain Helwan, Cairo, 11795, Egypt.
Abo-Elnasr AA; Botany and Microbiology Department, Faculty of Science, Helwan University, Ain Helwan, Cairo, 11795, Egypt.
Mohamed ET; Botany and Microbiology Department, Faculty of Science, Helwan University, Ain Helwan, Cairo, 11795, Egypt. .
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Źródło:
Scientific reports [Sci Rep] 2024 Jun 05; Vol. 14 (1), pp. 12876. Date of Electronic Publication: 2024 Jun 05.
Typ publikacji:
Journal Article
MeSH Terms:
Streptococcus pneumoniae*/drug effects
Quercetin*/pharmacology
Quercetin*/chemistry
Anti-Bacterial Agents*/pharmacology
Anti-Bacterial Agents*/chemistry
Biofilms*/drug effects
Molecular Docking Simulation*
Microbial Sensitivity Tests*
Drug Synergism ; Bacterial Proteins/metabolism ; Bacterial Proteins/genetics ; Bacterial Proteins/chemistry ; Bacterial Proteins/antagonists & inhibitors ; Cysteine Endopeptidases/metabolism ; Cysteine Endopeptidases/chemistry ; Aminoacyltransferases/antagonists & inhibitors ; Aminoacyltransferases/metabolism ; Neuraminidase/antagonists & inhibitors ; Neuraminidase/metabolism
Czasopismo naukowe
Tytuł:
Evaluation of antibacterial, cytotoxicity, and apoptosis activity of novel chromene-sulfonamide hybrids synthesized under solvent-free conditions and 3D-QSAR modeling studies.
Autorzy:
Ghomashi S; Department of Medicinal Chemistry, Shahreza Branch, Islamic Azad University, P.O. Box 311-86145, Shahreza, Isfahan, Iran.
Ghomashi R; Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran.
Damavandi MS; Department of Microbiology and Virology, Faculty of Medicine, Mashhad University of Medical Sciences, Mashhad, Iran.; Antimicrobial Resistance Research Center, Mashhad University of Medical Sciences, Mashhad, Iran.
Fakhar Z; Laboratory of Bioinformatics and Drug Design (LBD), Institute of Biochemistry and Biophysics, University of Tehran, Tehran, Iran.
Mousavi SY; Department of Animal Biology, Faculty of Natural Sciences, University of Tabriz, Tabriz, Iran.
Salari-Jazi A; Faculty of Medicine and Health Technology, Tampere University, Tampere, Finland. azhar_.; Department of Drug Development and Innovation, Behban Pharmed Lotus, Tehran, Iran. azhar_.
Gharaghani S; Laboratory of Bioinformatics and Drug Design (LBD), Institute of Biochemistry and Biophysics, University of Tehran, Tehran, Iran. .
Massah AR; Department of Chemistry, Shahreza Branch, Islamic Azad University, P.O. Box 311-86145, Shahreza, Isfahan, Iran. .; Department of Chemistry, Brock University, St. Catharines, ON, Canada. .
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Źródło:
Scientific reports [Sci Rep] 2024 Jun 05; Vol. 14 (1), pp. 12878. Date of Electronic Publication: 2024 Jun 05.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Sulfonamides*/chemistry
Sulfonamides*/pharmacology
Anti-Bacterial Agents*/pharmacology
Anti-Bacterial Agents*/chemistry
Benzopyrans*/chemistry
Benzopyrans*/pharmacology
Apoptosis*/drug effects
Molecular Docking Simulation*
Microbial Sensitivity Tests*
Mice ; Animals ; Cell Line
Czasopismo naukowe
Tytuł:
Exploring the potential mechanisms of Danshen against COVID-19 via network pharmacology analysis and molecular docking.
Autorzy:
Zhang Q; College of Life Sciences, Key Laboratory of Plant Secondary Metabolism and Regulation of Zhejiang Province, Zhejiang Sci-Tech University, Hangzhou, 310018, China.
Liang Z; College of Life Sciences, Key Laboratory of Plant Secondary Metabolism and Regulation of Zhejiang Province, Zhejiang Sci-Tech University, Hangzhou, 310018, China.
Wang X; School of Art and Design, Zhejiang Sci-Tech University, Hangzhou, 310018, China.
Zhang S; Shaoxing Biomedical Research Institute of Zhejiang Sci-Tech University Co., Ltd, Zhejiang Engineering Research Center for the Development Technology of Medicinal and Edible Homologous Health Food, Shaoxing, 312075, China.
Yang Z; College of Life Sciences, Key Laboratory of Plant Secondary Metabolism and Regulation of Zhejiang Province, Zhejiang Sci-Tech University, Hangzhou, 310018, China. .
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Źródło:
Scientific reports [Sci Rep] 2024 Jun 04; Vol. 14 (1), pp. 12780. Date of Electronic Publication: 2024 Jun 04.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Docking Simulation*
Drugs, Chinese Herbal*/chemistry
Drugs, Chinese Herbal*/pharmacology
Drugs, Chinese Herbal*/therapeutic use
Salvia miltiorrhiza*/chemistry
COVID-19 Drug Treatment*
Network Pharmacology*
Protein Interaction Maps*/drug effects
SARS-CoV-2*/drug effects
Humans ; Molecular Dynamics Simulation ; COVID-19/virology ; Medicine, Chinese Traditional
Czasopismo naukowe
Tytuł:
A computational approach to identify phytochemicals as potential inhibitor of acetylcholinesterase: Molecular docking, ADME profiling and molecular dynamics simulations.
Autorzy:
Azmal M; Department of Biochemistry and Molecular Biology, Shahjalal University of Science and Technology, Sylhet, Bangladesh.
Hossen MS; Department of Biochemistry and Molecular Biology, Shahjalal University of Science and Technology, Sylhet, Bangladesh.
Shohan MNH; Department of Biochemistry and Molecular Biology, Shahjalal University of Science and Technology, Sylhet, Bangladesh.
Taqui R; Department of Biochemistry and Molecular Biology, Shahjalal University of Science and Technology, Sylhet, Bangladesh.
Malik A; Department of Bioinformatics, Institute of Biochemistry, Biotechnology and Bioinformatics, The Islamia University of Bahawalpur, Punjab, Pakistan.
Ghosh A; Department of Biochemistry and Molecular Biology, Shahjalal University of Science and Technology, Sylhet, Bangladesh.
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Źródło:
PloS one [PLoS One] 2024 Jun 04; Vol. 19 (6), pp. e0304490. Date of Electronic Publication: 2024 Jun 04 (Print Publication: 2024).
Typ publikacji:
Journal Article
MeSH Terms:
Cholinesterase Inhibitors*/chemistry
Cholinesterase Inhibitors*/pharmacology
Cholinesterase Inhibitors*/pharmacokinetics
Molecular Docking Simulation*
Molecular Dynamics Simulation*
Acetylcholinesterase*/chemistry
Acetylcholinesterase*/metabolism
Phytochemicals*/chemistry
Phytochemicals*/pharmacology
Humans ; Blood-Brain Barrier/metabolism
Czasopismo naukowe
Tytuł:
Atomistic description of the OCTN1 recognition mechanism via in silico methods.
Autorzy:
Ben Mariem O; Dipartimento di Scienze Farmacologiche e Biomolecolari, Università degli Studi di Milano, Milan, Italy.
Palazzolo L; Dipartimento di Scienze Farmacologiche e Biomolecolari, Università degli Studi di Milano, Milan, Italy.
Torre B; Dipartimento di Scienze Farmacologiche e Biomolecolari, Università degli Studi di Milano, Milan, Italy.
Wei Y; Dipartimento di Scienze Farmacologiche e Biomolecolari, Università degli Studi di Milano, Milan, Italy.
Bianchi D; Dipartimento di Scienze Farmacologiche e Biomolecolari, Università degli Studi di Milano, Milan, Italy.
Guerrini U; Dipartimento di Scienze Farmacologiche e Biomolecolari, Università degli Studi di Milano, Milan, Italy.
Laurenzi T; Dipartimento di Scienze Farmacologiche e Biomolecolari, Università degli Studi di Milano, Milan, Italy.
Saporiti S; Analytical Excellence and Program Management, Merck Serono S.p.A., Rome, Italy.
De Fabiani E; Dipartimento di Scienze Farmacologiche e Biomolecolari, Università degli Studi di Milano, Milan, Italy.
Pochini L; Dipartimento di Biologia, Ecologia e Scienze della Terra, Università della Calabria, Arcavacata CS, Italy.
Indiveri C; Dipartimento di Biologia, Ecologia e Scienze della Terra, Università della Calabria, Arcavacata CS, Italy.; CNR Institute of Biomembranes, Bioenergetics and Molecular Biotechnologies (IBIOM), Bari, Italy.
Eberini I; Dipartimento di Scienze Farmacologiche e Biomolecolari, Università degli Studi di Milano, Milan, Italy.; DSRC, Università degli Studi di Milano, Milan, Italy.
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Źródło:
PloS one [PLoS One] 2024 Jun 03; Vol. 19 (6), pp. e0304512. Date of Electronic Publication: 2024 Jun 03 (Print Publication: 2024).
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Molecular Docking Simulation*
Organic Cation Transport Proteins*/chemistry
Organic Cation Transport Proteins*/metabolism
Organic Cation Transport Proteins*/genetics
Humans ; Symporters/chemistry ; Symporters/metabolism ; Binding Sites ; Protein Binding ; Ergothioneine/chemistry ; Ergothioneine/metabolism ; Sodium/metabolism ; Sodium/chemistry ; Computer Simulation ; Acetylcholine/metabolism ; Acetylcholine/chemistry ; Ligands
Czasopismo naukowe
Tytuł:
Structural, dynamic behaviour, in-vitro and computational investigations of Schiff's bases of 1,3-diphenyl urea derivatives against SARS-CoV-2 spike protein.
Autorzy:
Ullah S; Natural and Medical Sciences Research Center, University of Nizwa, Birkat-ul-Mouz 616, Nizwa, Sultanate of Oman.
Ullah A; Natural and Medical Sciences Research Center, University of Nizwa, Birkat-ul-Mouz 616, Nizwa, Sultanate of Oman.
Waqas M; Natural and Medical Sciences Research Center, University of Nizwa, Birkat-ul-Mouz 616, Nizwa, Sultanate of Oman.
Halim SA; Natural and Medical Sciences Research Center, University of Nizwa, Birkat-ul-Mouz 616, Nizwa, Sultanate of Oman.
Pasha AR; Natural and Medical Sciences Research Center, University of Nizwa, Birkat-ul-Mouz 616, Nizwa, Sultanate of Oman.; Institute of Chemical Sciences, Bahauddin Zakariya University, Multan, 60800, Pakistan.
Shafiq Z; Institute of Chemical Sciences, Bahauddin Zakariya University, Multan, 60800, Pakistan. .
Mali SN; School of Pharmacy, D.Y. Patil University (Deemed to be University), Sector 7, Nerul, Navi Mumbai, 400706, India.
Jawarkar RD; Department of Medicinal Chemistry and Drug Discovery, Dr. Rajendra Gode Institute of Pharmacy, University Mardi Road, Amravati, 444603, India.
Khan A; Natural and Medical Sciences Research Center, University of Nizwa, Birkat-ul-Mouz 616, Nizwa, Sultanate of Oman. .
Khalid A; Substance Abuse and Toxicology Research Center, Jazan University, P.O. Box: 114, 45142, Jazan, Saudi Arabia.
Abdalla AN; Department of Pharmacology and Toxicology, College of Pharmacy, Umm Al-Qura University, 21955, Makkah, Saudi Arabia.
Kashtoh H; Department of Biotechnology, Yeungnam University, Gyeongsan, 38541, Gyeongbuk, Republic of Korea. hamdy_.
Al-Harrasi A; Natural and Medical Sciences Research Center, University of Nizwa, Birkat-ul-Mouz 616, Nizwa, Sultanate of Oman. .
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Źródło:
Scientific reports [Sci Rep] 2024 Jun 01; Vol. 14 (1), pp. 12588. Date of Electronic Publication: 2024 Jun 01.
Typ publikacji:
Journal Article
MeSH Terms:
Spike Glycoprotein, Coronavirus*/metabolism
Spike Glycoprotein, Coronavirus*/chemistry
Schiff Bases*/chemistry
Schiff Bases*/pharmacology
SARS-CoV-2*/drug effects
Molecular Docking Simulation*
Antiviral Agents*/pharmacology
Antiviral Agents*/chemistry
Urea*/pharmacology
Urea*/analogs & derivatives
Urea*/chemistry
Molecular Dynamics Simulation*
Humans ; COVID-19 Drug Treatment ; COVID-19/virology
Czasopismo naukowe
Tytuł:
Computational Screening Using a Combination of Ligand-Based Machine Learning and Molecular Docking Methods for the Repurposing of Antivirals Targeting the SARS-CoV-2 Main Protease.
Autorzy:
Yuda GPWC; Laboratory of Macromolecular Engineering, Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Universitas Gadjah Mada Sekip Utara II, 55281, Yogyakarta, Indonesia.
Hanif N; Master Student of Pharmaceutical Sciences, Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Hacettepe University, Ankara, 06100, Turkey.
Hermawan A; Laboratory of Macromolecular Engineering, Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Universitas Gadjah Mada Sekip Utara II, 55281, Yogyakarta, Indonesia. adam_.; Laboratory of Advanced Pharmaceutical Sciences. APSLC Building, Faculty of Pharmacy, Universitas Gadjah Mada Sekip Utara II, 55281, Yogyakarta, Indonesia. adam_.
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Źródło:
Daru : journal of Faculty of Pharmacy, Tehran University of Medical Sciences [Daru] 2024 Jun; Vol. 32 (1), pp. 47-65. Date of Electronic Publication: 2023 Oct 31.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Docking Simulation*
Drug Repositioning*
Machine Learning*
Antiviral Agents*/pharmacology
Antiviral Agents*/chemistry
SARS-CoV-2*/drug effects
SARS-CoV-2*/enzymology
Coronavirus 3C Proteases*/antagonists & inhibitors
Coronavirus 3C Proteases*/chemistry
Coronavirus 3C Proteases*/metabolism
COVID-19 Drug Treatment*
Ligands ; Humans ; Drug Discovery/methods ; Protease Inhibitors/pharmacology ; Protease Inhibitors/chemistry ; Proline/analogs & derivatives ; Proline/chemistry ; Proline/pharmacology
Czasopismo naukowe
Tytuł:
Evaluation of 1,10-phenanthroline-based hydroxamate derivative as dual histone deacetylases/ribonucleotide reductase inhibitor with antitumor activities.
Autorzy:
Shetty MG; Department of Biophysics, Manipal School of Life Sciences, Manipal Academy of Higher Education, Manipal, 576104, Karnataka, India.
Pai P; Department of Biophysics, Manipal School of Life Sciences, Manipal Academy of Higher Education, Manipal, 576104, Karnataka, India.
Dey B; Department of Biophysics, Manipal School of Life Sciences, Manipal Academy of Higher Education, Manipal, 576104, Karnataka, India.
Satyamoorthy K; Shri Dharmasthala Manjunatheshwara (SDM) University, Manjushree Nagar, Sattur, Dharwad, 580009, Karnataka, India.
Shil S; Department of Chemistry, Manipal Centre for Natural Sciences (Centre of Excellence), Manipal Academy of Higher Education, Manipal, 576104, Karnataka, India.
Nayak UY; Department of Pharmaceutics, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, 576104, India.
T A; Department of Pharmaceutics, Manipal College of Pharmaceutical Sciences, Manipal Academy of Higher Education, Manipal, Karnataka, 576104, India.
Sundara BK; Department of Biophysics, Manipal School of Life Sciences, Manipal Academy of Higher Education, Manipal, 576104, Karnataka, India. .
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Źródło:
Daru : journal of Faculty of Pharmacy, Tehran University of Medical Sciences [Daru] 2024 Jun; Vol. 32 (1), pp. 263-278. Date of Electronic Publication: 2024 Apr 29.
Typ publikacji:
Journal Article
MeSH Terms:
Histone Deacetylase Inhibitors*/chemistry
Histone Deacetylase Inhibitors*/pharmacology
Antineoplastic Agents*/pharmacology
Antineoplastic Agents*/chemistry
Hydroxamic Acids*/chemistry
Hydroxamic Acids*/pharmacology
Phenanthrolines*/chemistry
Phenanthrolines*/pharmacology
Molecular Docking Simulation*
Cell Proliferation*/drug effects
Humans ; Cell Line, Tumor ; Molecular Dynamics Simulation ; Histone Deacetylases/metabolism ; Histone Deacetylases/chemistry ; Ribonucleotide Reductases/antagonists & inhibitors ; Ribonucleotide Reductases/chemistry ; Apoptosis/drug effects
Czasopismo naukowe
Tytuł:
Role of CSF1R 550th-tryptophan in kusunokinin and CSF1R inhibitor binding and ligand-induced structural effect.
Autorzy:
Chompunud Na Ayudhya C; Department of Biomedical Sciences and Biomedical Engineering, Faculty of Medicine, Prince of Songkla University, Hat Yai, 90100, Songkhla, Thailand.
Graidist P; Department of Biomedical Sciences and Biomedical Engineering, Faculty of Medicine, Prince of Songkla University, Hat Yai, 90100, Songkhla, Thailand.; Bioactivity Testing Center, Faculty of Medicine, Prince of Songkla University, Hat Yai, 90100, Songkhla, Thailand.
Tipmanee V; Department of Biomedical Sciences and Biomedical Engineering, Faculty of Medicine, Prince of Songkla University, Hat Yai, 90100, Songkhla, Thailand. .; Bioactivity Testing Center, Faculty of Medicine, Prince of Songkla University, Hat Yai, 90100, Songkhla, Thailand. .
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Źródło:
Scientific reports [Sci Rep] 2024 May 31; Vol. 14 (1), pp. 12531. Date of Electronic Publication: 2024 May 31.
Typ publikacji:
Journal Article
MeSH Terms:
Tryptophan*/chemistry
Tryptophan*/metabolism
Molecular Dynamics Simulation*
Protein Binding*
Receptors, Granulocyte-Macrophage Colony-Stimulating Factor*/antagonists & inhibitors
Receptors, Granulocyte-Macrophage Colony-Stimulating Factor*/metabolism
Receptors, Granulocyte-Macrophage Colony-Stimulating Factor*/chemistry
Molecular Docking Simulation*
Ligands ; Binding Sites ; Humans ; Protein Kinase Inhibitors/pharmacology ; Protein Kinase Inhibitors/chemistry ; Imatinib Mesylate/pharmacology ; Imatinib Mesylate/chemistry ; Receptor, Macrophage Colony-Stimulating Factor
Czasopismo naukowe
Tytuł:
Identification of small molecular inhibitors of SIRT3 by computational and biochemical approaches a potential target of breast cancer.
Autorzy:
Ullah A; Natural and Medical Sciences Research Center, University of Nizwa, 616 Birkat Al Mauz, PO Box 33, Nizwa, Oman.
Rehman NU; Natural and Medical Sciences Research Center, University of Nizwa, 616 Birkat Al Mauz, PO Box 33, Nizwa, Oman.
Islam WU; Department of Pharmacy, University of Swabi, Khyber Pakhtunkhwa, Pakistan.
Khan F; Natural and Medical Sciences Research Center, University of Nizwa, 616 Birkat Al Mauz, PO Box 33, Nizwa, Oman.
Waqas M; Natural and Medical Sciences Research Center, University of Nizwa, 616 Birkat Al Mauz, PO Box 33, Nizwa, Oman.
Halim SA; Natural and Medical Sciences Research Center, University of Nizwa, 616 Birkat Al Mauz, PO Box 33, Nizwa, Oman. sobia_.
Jan A; Department of Biochemistry, Faculty of Medicine, Umm Al-Qura University, Mecca, Kingdom of Saudi Arabia.
Muhsinah AB; Department of Pharmacognosy, College of Pharmacy, King Khalid University, 61441, Abha, Saudi Arabia.
Khan A; Natural and Medical Sciences Research Center, University of Nizwa, 616 Birkat Al Mauz, PO Box 33, Nizwa, Oman. .
Al-Harrasi A; Natural and Medical Sciences Research Center, University of Nizwa, 616 Birkat Al Mauz, PO Box 33, Nizwa, Oman. .
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Źródło:
Scientific reports [Sci Rep] 2024 May 30; Vol. 14 (1), pp. 12475. Date of Electronic Publication: 2024 May 30.
Typ publikacji:
Journal Article
MeSH Terms:
Sirtuin 3*/metabolism
Sirtuin 3*/antagonists & inhibitors
Sirtuin 3*/chemistry
Breast Neoplasms*/drug therapy
Breast Neoplasms*/pathology
Breast Neoplasms*/metabolism
Molecular Docking Simulation*
Humans ; Female ; Cell Line, Tumor ; Molecular Dynamics Simulation ; Antineoplastic Agents/pharmacology ; Antineoplastic Agents/chemistry ; Apoptosis/drug effects ; Small Molecule Libraries/pharmacology ; Small Molecule Libraries/chemistry ; Cell Proliferation/drug effects ; Protein Binding
Czasopismo naukowe
Tytuł:
Integration of bioinformatics analysis, molecular docking and animal experiments to study the therapeutic mechanisms of berberine against allergic rhinitis.
Autorzy:
Luo G; Department of Otolaryngology, Fujian Provincial Governmental Hospital, Fuzhou, 350003, China. .
Gao M; Department of Otolaryngology, People's Hospital of Changji Hui Autonomous Prefecture, Changji, 831100, China.
Lin Q; Department of Otolaryngology, Fujian Provincial Governmental Hospital, Fuzhou, 350003, China.
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Źródło:
Scientific reports [Sci Rep] 2024 May 25; Vol. 14 (1), pp. 11999. Date of Electronic Publication: 2024 May 25.
Typ publikacji:
Journal Article
MeSH Terms:
Berberine*/pharmacology
Berberine*/therapeutic use
Rhinitis, Allergic*/drug therapy
Rhinitis, Allergic*/genetics
Rhinitis, Allergic*/metabolism
Molecular Docking Simulation*
Computational Biology*/methods
Animals ; Guinea Pigs ; Disease Models, Animal ; Gene Expression Profiling ; Humans ; Male ; Ovalbumin
Czasopismo naukowe

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