Structure-based Molecular Docking in the Identification of Novel Inhibitors Targeting SARS-CoV-2 Main Protease (CROSBI ID 716343)
Prilog sa skupa u zborniku | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Miletić, Vedran ; Nikolić, Patrik ; Kinkela, Dominik
engleski
Structure-based Molecular Docking in the Identification of Novel Inhibitors Targeting SARS-CoV-2 Main Protease
There have been several studies of natural compounds used as SARS-CoV-2 inhibitors. Among those, we selected the most viable natural anti-viral compound, rutin, as a basis for structure-based molecular docking campaign using databases of commercially available compounds that are potential ligands. The known and well-studied SARS- CoV-2 main protease structure was used as a target and Asinex screening library was filtered to select structurally similar and pharmacokinetically feasible compounds. Before screening campaing, the protein was minimized and selected compounds were protonated and parametrized. A modified version of rDock high- throughput virtual screening tool called RxDock was used for molecular docking. RxDock was developed to enable running large molecular docking studes on modern computer systems, including supercomputers and clouds. Our approach combines traditional approach of pharmaceutical industry where natural compounds are used as a template to develop novel inhibitors while using novel high-throughput virtual screening techniques and validation tests. It promises to pave a way to develop an agnostic approach in development of novel inhibitors while keeping the cost of both the computational protocols and bioassays lower than the current drug discovery pipeline.
SARS-CoV-2 Mpro ; natural products ; antiviral compounds ; inhibitors ; RxDock ; molecular docking ; high-throughput virtual screening ; commercial compound databases ; RDKit
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Podaci o prilogu
435-440.
2021.
objavljeno
10.23919/MIPRO52101.2021.9596660
Podaci o matičnoj publikaciji
2021 44th International Convention on Information, Communication and Electronic Technology (MIPRO)
Opatija: Hrvatska udruga za informacijsku i komunikacijsku tehnologiju, elektroniku i mikroelektroniku - MIPRO
978-953-233-101-1
Podaci o skupu
MIPRO 2021
predavanje
27.09.2021-01.10.2021
Opatija, Hrvatska