Molecular docking study – Page 4 – Communicable Diseases Research

Computational approach towards the design of artemisinin–thymoquinone hybrids against main protease of SARS-COV-2

Research

Published on 2021-09-062022-10-31
Journal: Future Journal of Pharmaceutical Sciences [Category] COVID-19,

[키워드] addition antiviral molecule Antiviral treatment approach Artemisinin Caco-2 cells caused cell membranes Central nervous system Characteristics clinical study coronavirus COVID-19 Decarboxylation hybrids died diffusion disease distribution drug drugs enzyme fraction Frequency generate hybrid indicated Infection inhibit inhibitors Interaction intestinal main protease membranes mitigate moderate Molecular docking study MPro pandemic of COVID-19 pharmacokinetic pharmacokinetics protease reached reported residue Result risk SARS-CoV-2 subsequent synergistic the disease the SARS-CoV-2 Toxicity Transport
[DOI] 10.1186/s43094-021-00334-z PMC 바로가기 [Article Type] Research

Is haem the real target of COVID-19?

햄이 코로나19의 진짜 표적인가?

Article

Published on 2021-09-012022-09-11
Journal: Photodiagnosis and photodynamic therapy [Category] SARS, 변종,

[키워드] ACE2 antiviral response approach approaches attack binding biochemical parameter Biochemical parameters Blood blood cell CD147 CD26 Cell changes in Clinical effect complex COVID-19 COVID-19 pandemic decrease decreases DGCR8 DGCR8-DROSHA Drosha erythrocyte erythrocytes Haem Haemoglobin HO-1 hypothesised Increases increases in induce interact involved iron Iron metabolism mechanism mechanism of action metabolism miRNA molecular docking Molecular docking study occur pathogenicity PDT precursor Prevent receptor reduce reported SARS-CoV-2 Serum ferritin the disease vaccination variant virulence virus
[DOI] 10.1016/j.pdpdt.2021.102381 PMC 바로가기 [Article Type] Article

Designing an effective therapeutic siRNA to silence RdRp gene of SARS-CoV-2

Article

Published on 2021-09-012022-10-06
Journal: Infection, genetics and evolution : journal of mol [Category] SARS, 진단,

[키워드] adopted Algorithm characterization complementary complex COVID-19 effective Efficacy feature gene silencing Genome guide RNA Health Human genome humans Infection Molecular docking study molecular dynamics mRNA Neutralizing outbreak outcome parameter parameters pathway Post-transcriptional gene silencing Prevent Proteins RdRP RdRp gene replication-transcription complex RNA RNA interference RNA-dependent RNA polymerase SARS-CoV-2 selected shown siRNA siRNA molecule siRNA molecules siRNAs Small interfering RNA Spread stability target target protein the SARS-CoV-2 therapeutic therapy viral infection
[DOI] 10.1016/j.meegid.2021.104951 PMC 바로가기 [Article Type] Article

Binary-QSAR guided virtual screening of FDA approved drugs and compounds in clinical investigation against SARS-CoV-2 main protease

Article

Published on 2021-08-302022-10-29
Journal: Turkish Journal of Biology [Category] COVID-19,

Drugs repurposing against SARS-CoV2 and the new variant B.1.1.7 (alpha strain) targeting the spike protein: molecular docking and simulation studies

Research article

Published on 2021-08-172022-10-05
Journal: Heliyon [Category] 신약개발,

Phytochemicals present in Indian ginseng possess potential to inhibit SARS-CoV-2 virulence: A molecular docking and MD simulation study

인도 인삼에 존재하는 파이토케미컬은 SARS-CoV-2 독성을 억제할 수 있는 잠재력을 가지고 있습니다: 분자 도킹 및 MD 시뮬레이션 연구

Article

Published on 2021-08-012022-09-11
Journal: Microbial pathogenesis [Category] SARS, 치료제,

[키워드] active site Affect anti-SARS-CoV-2 Antiviral antiviral agent Antiviral agents binding characteristic complex Compound contagious coronavirus drug target effective effort exhibited glucoside In silico studies in vitro in vivo inhibit SARS-CoV-2 inhibitor inhibitory Lopinavir M pro M(pro) MD simulation molecular docking molecular docking studies Molecular docking study molecular dynamics nelfinavir pathogen Pathogens phytochemical phytochemicals protease Protein protein-ligand quercetin rutin rutinoside SARS-CoV-2 silico studies simulation studies Simulation study trajectory Withania somnifera withanolide
[DOI] 10.1016/j.micpath.2021.104954 PMC 바로가기 [Article Type] Article

Molecular docking, binding mode analysis, molecular dynamics, and prediction of ADMET/toxicity properties of selective potential antiviral agents against SARS-CoV-2 main protease: an effort toward drug repurposing to combat COVID-19

분자 도킹, 결합 모드 분석, 분자 역학 및 SARS-COV-2 주요 프로테아제에 대한 선택적 전위 항 바이러스제의 ADMET/독성 특성의 예측 : CovID-19에 대항하기위한 약물 용도를 향한 노력

Article

Published on 2021-08-012022-08-31
Journal: Molecular diversity [Category] SARS, 신약개발, 치료제,

[키워드] active site Amino acid amino acid residue amino acid residues Analysis Antiviral antiviral agent Antiviral agents antiviral drug antiviral molecules ARB Arbidol AutoDock binding carried Chloroquine complex COVID-19 crystal structure Cys145 digestion direction docking Docking studies docking study drug design Drug discovery drug target Dynamics/simulation study effort enzyme exhibited FDA-approved drug FDA-approved drugs Glu166 glycyrrhizin GS441524 HCQ HIS163 Hydroxychloroquine in silico indicated inhibitory Interaction lead Ligand M pro mechanism molecular molecular docking molecular docking studies Molecular docking study molecular dynamics molecules MPro not need polyprotein Potential Potential antiviral agents present protease Protein provide RDV reason reason for Remdesivir RMSD SARS-CoV-2 SARS-CoV-2 main protease SARS-CoV-2 main protease (Mpro). selected selective stability starting point starting points suggested tested Toxicity Viral
[DOI] 10.1007/s11030-021-10188-5 PMC 바로가기 [Article Type] Article

Anti-Viral and Immunomodulatory Properties of Propolis: Chemical Diversity, Pharmacological Properties, Preclinical and Clinical Applications, and In Silico Potential against SARS-CoV-2

Review

Published on 2021-07-312022-11-01
Journal: Foods [Category] COVID-19,

[키워드] 3CL pro ACE2 acute respiratory syndrome addition amino acid residue angiotensin-converting enzyme 2 Anti-inflammatory anticancer antioxidant Antiviral antiviral properties binding affinity Characteristics Chemical chemical constituents clinical Clinical applications component coronavirus COVID-19 demonstrated derivative dietary supplement distribution Diversity drug-likeness effective Efficacy Helicase herpes simplex high affinity HIV HSV-1 Human immunodeficiency virus Hydrogen bond immunomodulatory influenza viruses measure metabolism modulating molecular docking Molecular docking study over Papain-like protease parameters pathogenic Pathways Potential Preclinical produced property Propolis protease RBD RdRP respiratory tract RNA-dependent RNA polymerase S-protein SARS-CoV-2 SARS-CoV-2 proteins shown Support target proteins the receptor-binding domain the spike protein therapeutic these compounds Toxicity viral entry virus viruses
[DOI] 10.3390/foods10081776 PMC 바로가기 [Article Type] Review

Synthesis and molecular docking study of novel COVID-19 inhibitors

Article

Published on 2021-06-302022-10-28
Journal: Turkish Journal of Chemistry [Category] COVID-19,

Virtual screenings of the bioactive constituents of tea, prickly chaff, catechu, lemon, black pepper, and synthetic compounds with the main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE 2) of SARS-CoV-2

Research

Published on 2021-06-152022-10-31
Journal: Future Journal of Pharmaceutical Sciences [Category] COVID-19,