Hydroxamate and thiosemicarbazone: Two highly promising scaffolds for the development of SARS-CoV-2 antivirals하이드록사메이트 및 티오세미카바존: SARS-CoV-2 항바이러스제 개발을 위한 2개의 매우 유망한 스캐폴드Article Published on 2022-07-012022-09-11 Journal: Bioorganic chemistry [Category] COVID19(2023년), SARS, 치료제, [키워드] acute respiratory syndrome coronavirus Antiviral antiviral drugs ASN142 binding carbon competitive inhibitor coronavirus 2 COVID-19 COVID-19 pandemic Cys145 cysteine cysteine protease cytotoxicity development Dilution Docking studies docking study DTT effective inhibitor exhibited fibroblast cell H-bond H-bonds Health Hydroxamates hydroxyl inhibitor M pro main protease oxygen protease provided respiratory SARS-CoV-2 severe acute respiratory syndrome Coronavirus severe acute respiratory syndrome coronavirus 2 stability target thioester Thiosemicarbazones. viral duplication [DOI] 10.1016/j.bioorg.2022.105799 PMC 바로가기 [Article Type] Article
Virtual repurposing of ursodeoxycholate and chenodeoxycholate as lead candidates against SARS-Cov2-Envelope protein: A molecular dynamics investigationSARS-Cov2-Envelope 단백질에 대한 주요 후보로 우르소데옥시콜레이트 및 케노데옥시콜레이트의 가상 용도 변경: 분자 역학 조사Article Published on 2022-07-012022-09-11 Journal: Journal of biomolecular structure & dynamics [Category] COVID19(2023년), SARS, 신약개발, [키워드] absence affected Analysis binding blind candidate caused CDC channel Chenodeoxycholate Comparative complexes computational method Contact COVID-19 disrupting docking DPPC drug Drug repurposing envelope protein evaluate facilitated followed by functional generate group H-bonding H-bonds homologue homology hydrophobic inhibitor membrane molecular molecular docking molecular dynamics Molecular dynamics simulation molecular dynamics simulations molecular interaction monomeric observation polar profile residue SARS-Cov2-E sequence identity Structural properties structural property survival trajectory transmembrane region ursodeoxycholate ursodeoxycholate. viral cell was used water water molecule water molecules [DOI] 10.1080/07391102.2020.1868339 PMC 바로가기 [Article Type] Article
Plant-Derived Antiviral Compounds as Potential Entry Inhibitors against Spike Protein of SARS-CoV-2 Wild-Type and Delta Variant: An Integrative in SilicoApproachSARS-CoV-2 야생형 및 델타 변이체의 스파이크 단백질에 대한 잠재적 진입 억제제로서의 식물 유래 항바이러스 화합물: SilicoApproach의 통합Article Published on 2022-03-082022-09-11 Journal: Molecules [Category] SARS, 변종, 신약개발, 진단, 치료제, [키워드] antagonists Antiviral Antiviral agents antiviral drug antiviral drugs approach approaches binding affinities binding affinity binding energy binding free energies binding free energy binding interaction carried complexes Compound compounds controls Corilagin country COVID-19 COVID-19 infection Delta delta variant develop docking Efficacy exhibited experimental validation explained FIVE free energies glycoprotein greater H-bonds hydrogen hydrophobic interaction hydrophobic interactions Hypericin in silico India lead Ligand ligands Lupeol molecular molecular docking molecular dynamics molecular dynamics and simulations Molecular modeling mutated phytochemical compounds plant compound Potential Protein Research resulting RMSD RMSF S protein SARS-CoV-2 SARS-CoV-2 spike SARS-CoV-2 variant second wave selected several variant several variants spike spike glycoprotein Spike protein stability target proteins therapeutic intervention Transmissibility Vaccine Virtual screening virulence was performed while wild-type wild-type SARS-CoV-2 [DOI] 10.3390/molecules27061773 PMC 바로가기 [Article Type] Article
Active site-specific quantum tunneling of hACE2 receptor to assess its complexing poses with selective bioactive compounds in co-suppressing SARS-CoV-2 influx and subsequent cardiac injuryOriginal Article Published on 2021-12-292022-10-30 Journal: Journal of Advanced Veterinary and Animal Research [Category] COVID-19, [키워드] active site acute respiratory syndrome Algorithm Analysis apigenin candidate cardiac injury complexes Compound conducted coronavirus defined deviation distribution docking drug drug design exhibited fluctuation forms H-bonds hACE2 hACE2 receptor human Angiotensin-converting enzyme Hydrogen bond hydrophobic interaction Injury Ligand ligands material MDs mechanism metabolism molecular molecular docking Molecular dynamic parameter polar profile profiles programming Protein Quantitative quantum tunneling quercetin receptor Research resulting RMSD RMSF SARS-CoV-2 selected selective Simulation solvent subsequent suggested supramolecular docking target specificity the binding affinity were used [DOI] 10.5455/javar.2021.h544 PMC 바로가기 [Article Type] Original Article
Identification of potential natural inhibitors of the receptor-binding domain of the SARS-CoV-2 spike protein using a computational docking approachResearch Article Published on 2021-03-122022-10-28 Journal: Qatar Medical Journal [Category] COVID-19, [키워드] acute respiratory syndrome anti-SARS-CoV-2 antiviral activity Antiviral compounds antiviral drugs approach average binding binding affinity binding mode CLC Compound compounds Computational docking coronavirus CoV described determine docking drug drug candidates effective Favipiravir FIVE gallate generate glycyrrhizin H-bonds host cells Hydroxychloroquine identification identify inhibitor inhibitory effect Interaction lab Microscopy molecular docking natural antiviral pandemic PDB performed predicted Protein RBD RBD domain relationship reported SARS-CoV SARS-CoV-2 SARS-CoV-2 S glycoprotein SARS-CoV2 spike glycoprotein Spike protein structure-based design the RBD the receptor-binding domain the SARS-CoV-2 the spike protein therapy treat Vaccine Virtual screening virus was used [DOI] 10.5339/qmj.2021.12 PMC 바로가기 [Article Type] Research Article
Development of new vaccine target against SARS-CoV2 using envelope (E) protein: An evolutionary, molecular modeling and docking based study외피(E) 단백질을 이용한 SARS-CoV2에 대한 새로운 백신 표적 개발: 진화, 분자 모델링 및 도킹 기반 연구Article Published on 2021-03-012022-09-11 Journal: International journal of biological macromolecules [Category] SARS, 변종, [키워드] Analysis antigenic peptide antigenicity B-cell B-cell and T-cell epitopes cellular checked Consensus COVID-19 development Dissociation constant docking envelope epitope epitope identification Epitopes exploration H-bonds highest histocompatibility complex humans identify Interaction Interactions with MHCs. major histocompatibility complex MHC MHC-I MHC-II MHCs molecular Mutation pandemic peptides predominant Protein Protein conformation SARS-CoV2 SARS-CoV2 genome solvent surface protein T-cell epitopes the vaccine Vaccine Vaccine development Variability [DOI] 10.1016/j.ijbiomac.2020.12.192 PMC 바로가기 [Article Type] Article
Molecular screening of antimalarial, antiviral, anti-inflammatory and HIV protease inhibitors against spike glycoprotein of coronavirus코로나바이러스의 스파이크 당단백질에 대한 항말라리아제, 항바이러스제, 항염증제 및 HIV 프로테아제 억제제의 분자 스크리닝Article Published on 2021-01-012022-09-11 Journal: Journal of molecular graphics & modelling [Category] SARS, 신약개발, 치료제, [키워드] ACE2 receptor ACE2 receptor binding Amino acid Analysis Anti-inflammatory anti-inflammatory drug Anti-inflammatory drugs antibiotic antibiotic drug antibiotic drugs antimalarial antimalarial drug Antimalarial drugs Antiviral antiviral drug target antiviral drugs applied Artemisinin Baricitinib Chloroquine Clinical studies clinical study Cobicistat coronavirus CoV COVID-19 darunavir docking docking score drug Efficacy and safety erythromycin glycoprotein H-bonds help high mortality rate HIV protease inhibitor homology modeling host cell host cells Human Hydroxychloroquine immunogenic inhibitor inhibitors interactions lead Lopinavir methodology molecular docking outbreak pharmacological preclinical studies preclinical study Protein Ritonavir ruxolitinib screened spike spike glycoprotein Spike protein Spiramycin thalidomide the patient therapeutic Treatment Treatment strategies Viral viral disease viral entry Virtual screening [DOI] 10.1016/j.jmgm.2020.107769 PMC 바로가기 [Article Type] Article
Computational Determination of Potential Inhibitors of SARS-CoV-2 Main ProteaseSARS-CoV-2 주요 프로테아제의 잠재적 억제제의 컴퓨터 결정Article Published on 2020-12-282022-09-11 Journal: Journal of Chemical Information and Modeling [Category] SARS, 신약개발, 치료제, [키워드] affinity Alanine applied approach arise binding free energy caused Compound compounds Computational methods contribute darunavir database death decrease Determination determine docking drug effective drug effective drugs FIVE form free energy Glu166 H-bond H-bonds HIV-1 inhibiting inhibitor inhibitors inhibitors of SARS-CoV-2 Interaction leads Ligand molecular docking MPro Novel coronavirus Potential protease reported residue SARS-CoV-2 SARS-CoV-2 Mpro targets tested the disease treat van der Waal virus was used [DOI] 10.1021/acs.jcim.0c00491 PMC 바로가기 [Article Type] Article
Structural insight into the role of novel SARS-CoV-2 E protein: A potential target for vaccine development and other therapeutic strategies새로운 SARS-CoV-2 E 단백질의 역할에 대한 구조적 통찰력: 백신 개발 및 기타 치료 전략의 잠재적 표적Research Article Published on 2020-08-122022-08-13 Journal: PLoS ONE [Category] Biochemistry, COVID-19, MERS, SARS, [키워드] addition approach ASN bioinformatics channel channeling conserved COVID-19 Critical docking Drug development E protein envelope ERGIC GLU H-bond H-bonds homology hydrophobic in viral Infection insertion ion channel ions mechanism membrane MOST mutability N-terminal N-terminus outbreak Pathogenesis protease provide regions regulate SARS-CoV-2 sequence similarity Spike proteins Structure the spike protein the vaccine therapeutic intervention therapeutic interventions therapeutic strategy Vaccine development Viral viral infection viral replication virus water [DOI] 10.1371/journal.pone.0237300 PMC 바로가기 [Article Type] Research Article