Inhibitory capacity of chloroquine against SARS-COV-2 by effective binding with angiotensin converting enzyme-2 receptor: An insight from molecular docking and MD-simulation studies

被引：15
|
作者：
Baildya, Nabajyoti [1 ]
Ghosh, Narendra Nath [2 ]
Chattopadhyay, Asoke P. [1 ]
机构：
[1] Univ Kalyani, Dept Chem, Kalyani 741235, W Bengal, India
[2] Univ Gour Banga, Dept Chem, Mokdumpur 732103, Malda, India
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2021年 / 1230卷
关键词：
Chloroquine (CLQ); Angiotensin converting enzyme 2 (ACE2) protein; Molecular docking; MD-simulation; CORONAVIRUS; MODEL; OPTIMIZATION; GROMACS; VIRUS;
D O I：
10.1016/j.molstruc.2021.129891
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The main binding site for SARS-COV-2 spike protein in human body is human Angiotensin converting enzyme 2 (ACE2) protein receptor. Herein we present the effect of chloroquine (CLQ) on human ACE2 receptor. Molecular docking studies showed that chloroquine have a docking score is quite high compare to other well known drugs. Furthermore, molecular dynamics (MD) studies with CLQ docked ACE2 results in large fluctuations on RMSD up to 2.3 ns, indicating conformational and rotational changes due to the presence of drug molecule in the ACE2 moiety. Analysis of results showed that CLQ can effect the conformation of human ACE2 receptor. We believed that this work will help researchers to understand better the effect of CLQ on ACE2. (C) 2021 Elsevier B.V. All rights reserved.
引用
收藏
页数：7
相关论文
共 50 条
  • [1] Screening of potential drug from Azadirachta Indica (Neem) extracts for SARS-CoV-2: An insight from molecular docking and MD-simulation studies
    Baildya, Nabajyoti
    Khan, Abdul Ashik
    Ghosh, Narendra Nath
    Dutta, Tanmoy
    Chattopadhyay, Asoke P.
    [J]. JOURNAL OF MOLECULAR STRUCTURE, 2021, 1227
  • [2] Inhibitory effect of compounds extracted from Monochoria hastata (L.) Solms on SARS-CoV-2 main protease: An insight from molecular docking and MD-simulation studies
    Baildya, Nabajyoti
    Ghosh, Narendra Nath
    Chattopadhyay, Asoke P.
    Mandal, Vivekananda
    Majumdar, Sourav
    Ansary, Delwar
    Sarkar, Md Muttakin
    [J]. JOURNAL OF MOLECULAR STRUCTURE, 2022, 1257
  • [3] Inhibitory effect of compounds extracted from Monochoria hastata (L.) Solms on SARS-CoV-2 main protease: An insight from molecular docking and MD-simulation studies
    Baildya, Nabajyoti
    Ghosh, Narendra Nath
    Chattopadhyay, Asoke P.
    Mandal, Vivekananda
    Majumdar, Sourav
    Ansary, Delwar
    Sarkar, Md Muttakin
    [J]. Journal of Molecular Structure, 2022, 1257
  • [4] Molecular Docking and Dynamics Studies to Explore Effective Inhibitory Peptides Against the Spike Receptor Binding Domain of SARS-CoV-2
    Biswas, Suvro
    Mahmud, Shafi
    Mita, Mohasana Akter
    Afrose, Shamima
    Hasan, Md. Robiul
    Sultana Shimu, Mst. Sharmin
    Saleh, Md. Abu
    Mostafa-Hedeab, Gomaa
    Alqarni, Mohammed
    Obaidullah, Ahmad J.
    Batiha, Gaber El-Saber
    [J]. FRONTIERS IN MOLECULAR BIOSCIENCES, 2022, 8
  • [5] Inhibitory efficiency of potential drugs against SARS-CoV-2 by blocking human angiotensin converting enzyme-2: Virtual screening and molecular dynamics study
    Khan, Abdul Ashik
    Baildya, Nabajyoti
    Dutta, Tanmoy
    Ghosh, Narendra Nath
    [J]. MICROBIAL PATHOGENESIS, 2021, 152
  • [6] Angiotensin-converting enzyme-2 in SARS-CoV-2 infection: good or bad?
    Versmissen, Jorie
    Verdonk, Koen
    Lafeber, Melvin
    van den Akker, Johannes P. C.
    Hunfeld, Nicole G. M.
    Hoorn, Ewout J.
    Danser, A. H. Jan
    [J]. JOURNAL OF HYPERTENSION, 2020, 38 (06) : 1196 - 1197
  • [7] Inhibitory mechanism of clioquinol and its derivatives at the exopeptidase site of human angiotensin-converting enzyme-2 and receptor binding domain of SARS-CoV-2 viral spike
    Kehinde, Idowu A.
    Egbeyemi, Anu
    Kaur, Manvir
    Onyenaka, Collins
    Adebusuyi, Tolulope
    Olaleye, Omonike A.
    [J]. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023, 41 (07): : 2992 - 3001
  • [8] Inhibitory effect of anti-HIV compounds extracted from Indian medicinal plants to retard the replication and transcription process of SARS-CoV-2: an insight from molecular docking and MD-simulation studies
    Dutta, Tanmoy
    Baildya, Nabajyoti
    Khan, Abdul Ashik
    Ghosh, Narendra Nath
    [J]. NETWORK MODELING AND ANALYSIS IN HEALTH INFORMATICS AND BIOINFORMATICS, 2021, 10 (01):
  • [9] Inhibitory effect of anti-HIV compounds extracted from Indian medicinal plants to retard the replication and transcription process of SARS-CoV-2: an insight from molecular docking and MD-simulation studies
    Tanmoy Dutta
    Nabajyoti Baildya
    Abdul Ashik Khan
    Narendra Nath Ghosh
    [J]. Network Modeling Analysis in Health Informatics and Bioinformatics, 2021, 10
  • [10] Synthetic Peptides That Antagonize the Angiotensin-Converting Enzyme-2 (ACE-2) Interaction with SARS-CoV-2 Receptor Binding Spike Protein
    Sadremomtaz, Afsaneh
    Al-Dahmani, Zayana M.
    Ruiz-Moreno, Angel J.
    Monti, Alessandra
    Wang, Chao
    Azad, Taha
    Bell, John C.
    Doti, Nunzianna
    Velasco-Velazquez, Marco A.
    de Jong, Debora
    de Jonge, Jorgen
    Smit, Jolanda
    Domling, Alexander
    van Goor, Harry
    Groves, Matthew R.
    [J]. JOURNAL OF MEDICINAL CHEMISTRY, 2022, 65 (04) : 2836 - 2847
12345