Sains Malaysiana 50(5)(2021): 1473-1483
http://doi.org/10.17576/jsm-2021-5005-26
Molecular Docking Unveils Prospective Inhibitors for the SARS-COV-2 Main Protease
(Mengedok Molekul Mendedahkan Prospektif Perencat untuk Protease Utama SARS-COV-2)
FAWAD AHMAD1, SAIMA IKRAM1,
JAMSHAID AHMAD1*, IRSHAD UR REHMAN1, SAEED ULLAH KHATTAK1,
SADIA BUTT2 & MARYAM MUSHTAQ3
1Centre of Biotechnology & Microbiology, University of
Peshawar, Peshawar, Pakistan
2Shaheed Benazir Bhutto Women University, Peshawar, Pakistan
3Northwest General Hospital & Research Center, Peshawar,
Pakistan
Diserahkan:
16 Januari 2021/Diterima: 17 Mac 2021
ABSTRACT
The recent emergence of a novel
coronavirus strain (SARS-CoV-2) has stimulated global efforts to identify
potential drugs that target proteins expressed by this novel coronavirus. Among
these, the main protease of SARS-CoV-2 (3CL-protease (3CLPro), also
known as (MPro) is one of the best choices for the scientists to
target. 3CLPro is involved in the processing of polyproteins into
mature non-structural viral proteins. An X-ray crystallographic structure (PDB
ID 6LU7) of this protein was obtained from the PDB database. ChemDiv libraries
of ~80,000 antiviral and ~13,000 coronavirus-targeting molecules were screened
against the 3D structure of 3CLPro of SARS-CoV-2. We have identified
a panel of molecules that showed an activity and potentially block the active
site of the SARS-CoV-2 main protease. These molecules can be investigated
further to develop effective virus-inhibiting molecules to treat this highly
distressing disease, causing extreme unrest across the globe.
Keywords: Antivirals;
coronavirus library; COVID-19; SARS-CoV-2; virtual screening
ABSTRAK
Kemunculan strain koronavirus baru-baru ini (SARS-CoV-2)
telah mendorong usaha global untuk mengenal pasti ubat berpotensi yang
mensasarkan protein yang diekspres oleh novel koronavirus ini. Antaranya,
protease utama SARS-CoV-2 (3CL-protease (3CLPro), juga dikenali
sebagai (MPro) adalah salah satu pilihan terbaik untuk disasarkan
oleh para saintis. 3CLPro terlibat dalam pemprosesan poliprotein
kepada virus protein matang tak-berstruktur. Struktur kristalografi sinar-X
(PDB ID 6LU7) protein ini diperoleh dari pangkalan data PDB. Perpustakaan
ChemDiv dengan ~80,000 antivirus dan ~13,000 molekul penyasaran koronavirus
disaring terhadap struktur 3D 3CLPro SARS-CoV -2. Kami telah
mengenal pasti panel molekul yang menunjukkan aktiviti dan berpotensi menyekat
tapak aktif protease utama SARS-CoV-2. Molekul ini boleh dikaji lebih lanjut
untuk mengembangkan molekul perencatan-virus yang berkesan untuk merawat
penyakit yang menyebabkan keresahan melampau di seluruh dunia ini.
Kata kunci: Antivirus;
COVID-19; perpustakaan koronavirus; saringan maya; SARS-CoV-2
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*Pengarang untuk surat-menyurat; email:
jamshaidbiotech@yahoo.com
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