Please use this identifier to cite or link to this item: https://dspace.ctu.edu.vn/jspui/handle/123456789/42466
Title: Study on SARS-CoV-2 inhibition of some potential drugs using molecular docking simulation
Authors: Tran, Thi Ai My
Le, Trung Hieu
Nguyên, Thi Thanh Hai
Huynh, Thi Phuong Loan
Bui Q., Thanh
Bui, Thi Phuong Thuy
Phung, Van Trung
Bui, Thi Bao Tram
Nguyên, Huyen Ngoc Tran
Phan, Tu Quy
Duong, Tuan Quang
Doan, Thi Yen Oanh
Pham, Van Tat
Duy, Quang Dao
Nguyen, Thi Ai Nhung
Keywords: SARS-CoV-2
Potential drugs
ACE2
PDB6LU7
Docking simulation
Issue Date: 2020
Series/Report no.: Vietnam Journal of Chemistry;Vol 58, No 05 .- P.666-674
Abstract: 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 intectious 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.
URI: https://dspace.ctu.edu.vn/jspui/handle/123456789/42466
ISSN: 2525-2321
Appears in Collections:Vietnam Journal of Chemistry

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