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Study on SARS‐CoV ‐2 inhibition of some potential drugs using molecular docking simulation
Author(s) -
My Tran Thi Ai,
Hieu Le Trung,
Hai Nguyen Thi Thanh,
Loan Huynh Thi Phuong,
Bui Thanh Q.,
Thuy Bui Thi Phuong,
Van Trung Phung,
Tram Bui Thi Bao,
Tran Nguyen Huyen Ngoc,
Quy Phan Tu,
Quang Duong Tuan,
Oanh Doan Thi Yen,
Van Tat Pham,
Dao Duy Quang,
Nhung Nguyen Thi Ai
Publication year - 2020
Publication title -
vietnam journal of chemistry
Language(s) - English
Resource type - Journals
eISSN - 2572-8288
pISSN - 0866-7144
DOI - 10.1002/vjch.202000076
Subject(s) - docking (animal) , covid-19 , chemistry , pharmacology , computational biology , virology , biology , medicine , infectious disease (medical specialty) , nursing , disease , pathology , outbreak
Inhibitory capabilities of six old drugs selected from the DrugBank database including Losartan, Triazavirin, TMC‐310911, Verapamil, Clevudine and Elbasvir, which are promising for the treatment of an infectious disease caused by SARS‐CoV‐2, were examined on the host receptor Angiotensin‐converting enzyme 2 (ACE2) and the main protease (PDB6LU7) of SARS‐CoV‐2 using molecular docking simulation. Results reveal that both proteins ACE2 and PDB6LU7 are in strong inhibition by the drugs and the inhibitory effectiveness is in the order: Clevudine > Triazavirin > TMC‐310911 > Elbasvir > Losartan > Verapamil. In particular, the inhibitability highly correlates with the average docking score energy of inhibitory complexes, and drug‐protein active interactions. Regarding inhibitory ligands, their polarizability, molecular size, and dispersion coefficient logP are also significant indicators for inhibition potential. The drugs are suggested as valuable resources for selecting potential pharmaceuticals to prevent SARS‐CoV‐2 invasion into human body given theoretical demonstration of molecular docking simulation.