Molecular docking analysis reveals the functional inhibitory effect of Genistein and Quercetin on TMPRSS2: SARS-COV-2 cell entry facilitator spike protein

被引:0
作者
Reji Manjunathan
Vijayalakshmi Periyaswami
Kartik Mitra
Arokiaraj Sherlin Rosita
Medha Pandya
Jayaraman Selvaraj
Lokesh Ravi
Nalini Devarajan
Mukesh Doble
机构
[1] University of Madras,Department of Genetics, Dr. ALM Post Graduate Institute of Basic Medical Sciences, Taramani Campus
[2] Chengalpattu Government Medical College and Hospital,Multi
[3] Bharathidasan University,Disciplinary Research Unit
[4] Indian Institute of Technology Madras,Department of Biotechnology and Bioinformatics, Holy Cross College
[5] Bishop Heber College (Autonomous,Bioengineering and Drug Design Lab, Department of Biotechnology
[6] Bharathidasan University),Department of Bioinformatics
[7] Maharaja KrishnakumarSinhiji Bhavnagar University,KPES Science College
[8] Saveetha Institute of Medical and Technical Sciences,Saveetha Dental College and Hospitals
[9] St. Josephs College,Department of Botany
[10] Meenakshi Ammal Dental College,Central Research Laboratory
[11] Saveetha Dental College and Hospital,Department of Cariology
来源
BMC Bioinformatics | / 23卷
关键词
Transmembrane serine protease 2; SARS-Cov-2 coronavirus; Phyto compounds; Bioinformatics tools; Molecular docking; Molecular dynamics;
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  • [21] Rajendran V(2020)Scalable molecular dynamics on CPU and GPU architectures with NAMD J Biomol Struct Dyn 15 1605-23
  • [22] Purohit R(2020)Dual inhibitors of SARS-CoV-2 proteases: pharmacophore and molecular dynamics based drug repositioning and phytochemical leads PLoS ONE 12 2216-2488
  • [23] Kumar S(2016)In-silico design of a potential inhibitor of SARS-CoV-2 S protein J Chem Theory Comput 52 1-9
  • [24] Donoghue M(2012)CHARMM-GUI input generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM simulations using the CHARMM36 additive force field J Chem Inf Model 14 2486-5135
  • [25] Hsieh F(1996)Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing J Mol Graph 25 1-325
  • [26] Baronas E(2004)VMD: visual molecular dynamics J Comput Chem 32 5126-1080
  • [27] Godbout K(2016)UCSF Chimera–a visualization system for exploratory research and analysis Bioinformatics 1282 315-155
  • [28] Gosselin M(2015)CaFE: a tool for binding affinity prediction using end-point free energy methods Methods Mol Biol 44 1061-1000111
  • [29] Stagliano N(2020)Coronaviruses: an overview of their replication and pathogenesis Int J Obes (Lond) 128 148-356
  • [30] Tipnis SR(2021)Increased mortality of COVID-19 infected diabetes patients: role of furin proteases Comput Biol Med 22 2-606