binding energy – Page 3 – Communicable Diseases Research

Exploring the mechanism of action of Xuanfei Baidu granule (XFBD) in the treatment of COVID-19 based on molecular docking and molecular dynamics

Article

Published on 2022-08-102022-11-16
Journal: Frontiers in Cellular and Infection Microbiology [Category] SARS, 유전자 메커니즘,

Targeting SARS-CoV-2 endoribonuclease: a structure-based virtual screening supported by in vitro analysis

SARS-CoV-2 엔도리보뉴클레아제 표적화: 체외 분석으로 지원되는 구조 기반 가상 스크리닝

Article

Published on 2022-08-032022-09-11
Journal: Scientific Reports [Category] SARS, 신약개발, 치료기술, 치료제,

[키워드] Analysis approach Bank binding affinity binding energy cell line Compound compounds Concentration COVID-19 database deep learning Defense Diversity docking drug Drug Bank drug candidate endoribonuclease evade FIVE followed by Hierarchical Host host defense in vitro in vivo inhibitory concentration Interaction interfere life cycle molecular non-structural protein non-structural proteins Nsp15 Precision predict protocol responsible SARS-CoV-2 screened selectivity index shown supported targeting the binding affinity therapeutic effect Viral RNA Virtual screening virus was used were used
[DOI] 10.1038/s41598-022-17573-6 PMC 바로가기 [Article Type] Article

Identification of 1,2,3-triazole-phthalimide derivatives as potential drugs against COVID-19: a virtual screening, docking and molecular dynamic study

COVID-19에 대한 잠재적 약물로서의 1,2,3-트리아졸-프탈이미드 유도체 식별: 가상 스크리닝, 도킹 및 분자 역학 연구

Article

Published on 2022-08-012022-09-11
Journal: Journal of biomolecular structure & dynamics [Category] SARS, 치료법,

[키워드] 123-triazole addition AMES test Analysis Antiviral be positive binding energy calculated complex Compound derivative derivatives docking drug drug candidate drug candidates E35 energy balance exhibited filtered hepatotoxic identification identify in silico inhibitory Interaction investigated M pro MD simulation molecular molecular docking Nucleocapsid proteins other compound other compounds pharmacokinetic phthalimide positive Predictive Prophylaxis protease SARS-CoV-2 SARS-CoV-2 main protease selected target protein target proteins Toxicity toxicity test Treatment triazole Virtual screening
[DOI] 10.1080/07391102.2020.1871073 PMC 바로가기 [Article Type] Article

In-silico study for the screening and preparation of ionic liquid-AVDs conjugate to combat COVID-19 surge

Research article

Published on 2022-08-012022-10-05
Journal: The British journal of oral & maxillofacial surger [Category] 변종, 신약개발, 치료제,

Repurposing the antibacterial drugs for inhibition of SARS-CoV2-PLpro using molecular docking, MD simulation and binding energy calculation

분자 도킹, MD 시뮬레이션 및 결합 에너지 계산을 사용하여 SARS-COV2-PLPRO의 억제를위한 항균제를 재사용

Article

Published on 2022-08-012022-08-31
Journal: Molecular diversity [Category] SARS, 신약개발,

[키워드] acetic acid Amino acid amino acids Antibacterial Antibacterial compounds aromatic rings benzofuran best binding energy cleavage collected complex Compound conserved docked downregulating downregulation drug effective effective inhibitor feature filtered function GRL0617 Host hydrophobic hydrophobic interaction immune system indol inhibitor Interaction interferon interferon-stimulated gene IRF3 ISG15 key amino acid key amino acids MD simulation molecular molecular docking molecular dynamics Molecular dynamics simulation non-structural protein novel corona virus Papain Papain-like protease Papain-like protease (PLpro) PLPro produced promoted protease Protein protein-ligand Proteins removal Replication reported repurposing SARS-CoV SARS-CoV-2 SARS-CoV-2 novel corona virus. SARS-CoV2 similarity stability type I interferon Viral viral growth Zinc ZINC database
[DOI] 10.1007/s11030-021-10325-0 PMC 바로가기 [Article Type] Article

Repurposing of anti-lung cancer drugs as multi-target inhibitors of SARS-CoV-2 proteins: An insight from molecular docking and MD-simulation study

SARS-CoV-2 단백질의 다중 표적 억제제로서 항폐암 약물의 용도 변경: 분자 도킹 및 MD 시뮬레이션 연구로부터의 통찰력

Article

Published on 2022-08-012022-09-11
Journal: Microbial pathogenesis [Category] COVID19(2023년), SARS, 신약개발,

A proteomics-MM/PBSA dual approach for the analysis of SARS-CoV-2 main protease substrate peptide specificity

SARS-CoV-2 주요 프로테아제 기질 펩타이드 특이성 분석을 위한 proteomics-MM/PBSA 이중 접근법

Article

Published on 2022-08-012022-09-11
Journal: Peptides [Category] COVID19(2023년), SARS, 변종, 유전자 메커니즘, 치료기술, 치료제,

Urtica dioica Agglutinin: A plant protein candidate for inhibition of SARS-COV-2 receptor-binding domain for control of Covid19 Infection

Urtica dioica Agglutinin: Covid19 감염 통제를 위한 SARS-COV-2 수용체 결합 도메인 억제를 위한 식물성 단백질 후보

Article

Published on 2022-07-282022-09-11
Journal: PLoS ONE [Category] COVID19(2023년), MERS, SARS, 유전자 메커니즘, 진단,

[키워드] ACE2 addition angiotensin Angiotensin-converting enzyme angiotensin-converting enzyme-2 Antiviral effect average bind binding binding affinity binding energy binding free energy binding site calculated Cell complex convalescent serum coronavirus docked docking docking result docking results domain Donor donors dynamic effective effective drug effective drugs ELISA ELISA assay enzyme exhibited free energy Gromacs host cell human cells IgG Infection inhibit inhibitory activity Interaction limitation MD simulation mechanism Medicine Medicines MTT Mutation peptide Prevent Previous studies Protein RBD RBD binding RBD complex RBD protein Receptor-binding domain Result S-protein Safe SARS-CoV SARS-CoV-2 Simulation spike Spike protein spike protein of SARS-CoV-2 stability the cell the RBD Toxicity Urtica Vaccine virus was performed was used
[DOI] 10.1371/journal.pone.0268156 PMC 바로가기 [Article Type] Article

Solanaceae Family Phytochemicals as Inhibitors of 3C-Like Protease of SARS-CoV-2: An In Silico Analysis

SARS-CoV-2의 3C 유사 프로테아제 억제제로서의 가지과 식물 화학물질: 실리코 분석

Article

Published on 2022-07-252022-09-11
Journal: Molecules [Category] COVID19(2023년), SARS, 치료제,

Potential COVID-19 Therapies from Computational Repurposing of Drugs and Natural Products against the SARS-CoV-2 Helicase

SARS-CoV-2 헬리카제에 대한 약물 및 천연물의 전산 용도 변경으로 인한 잠재적인 COVID-19 치료법

Article

Published on 2022-07-122022-09-11
Journal: International Journal of Molecular Sciences [Category] COVID19(2023년), SARS, 신약개발, 치료제,

[키워드] analgesic anticancer Anticoagulant Antihistamine Antihistamines Antiviral agents antivirals antrafenine applied approach aprepitant AutoDock vina binding energy cabotegravir calculate COVID-19 COVID-19 therapy COVID-19 treatments dicoumarol drug Drug repurposing drugs epirubicin Evidence fexofenadine Helicase in silico in vitro in vivo molecular molecular docking molecular dynamics natural non-structural protein nsp13 Potential potential COVID-19 treatments product Protein reported Repurposed drug Repurposed drugs repurposing RSV-604 SARS-CoV-2 Screen tandem the SARS-CoV-2 Treatment Virtual screening
[DOI] 10.3390/ijms23147704 PMC 바로가기 [Article Type] Article