ArticleIEEE/ACM transactions on computational biology and bioinformatics
High-Throughput Screening and Quantum Mechanics for Identifying Potent Inhibitors Against Mac1 Domain of SARS-CoV-2 Nsp3.
Article in IEEE/ACM transactions on computational biology and bioinformatics. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 25 citations in OpenAlex.
- Article
- An Update on the Current State of SARS-CoV-2 Mac1 Inhibitors.Pathogens (Basel, Switzerland) · 2023Review
- Structure-Based Virtual Screening, Molecular Docking, Molecular Dynamics Simulation of EGFR for the Clinical Treatment of Glioblastoma.Applied biochemistry and biotechnology · 2023Article
- Identification of the SARS-unique domain of SARS-CoV-2 as an antiviral target.Nature communications · 2023Article
- Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries.Molecular diversity · 2022Review
- The Conserved Macrodomain Is a Potential Therapeutic Target for Coronaviruses and Alphaviruses.Pathogens (Basel, Switzerland) · 2022Article
- Interrogation ofSaudi journal of biological sciences · 2021Article
- Structure insights of SARS-CoV-2 open state envelope protein and inhibiting through active phytochemical of ayurvedic medicinal plants fromSaudi journal of biological sciences · 2021Article
- An overview of potential inhibitors targeting non-structural proteins 3 (PLComputational and structural biotechnology journal · 2021Review
- Noise robust automatic heartbeat classification system using support vector machine and conditional spectral moment.Physical and engineering sciences in medicine · 2020Article
- Microsecond MD Simulation and Multiple-Conformation Virtual Screening to Identify Potential Anti-COVID-19 Inhibitors Against SARS-CoV-2 Main Protease.Frontiers in chemistry · 2020Article
Corrections and comments
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Authors and funding
5 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
SARS-CoV-2 encodes the Mac1 domain within the large nonstructural protein 3 (Nsp3), which has an ADP-ribosylhydrolase activity conserved in other coronaviruses. The enzymatic activity of Mac1 makes it an essential virulence factor for the pathogenicity of coronavirus (CoV). They have a regulatory role in counteracting host-mediated antiviral ADP-ribosylation, which is unique part of host response towards viral infections. Mac1 shows highly conserved residues in the binding pocket for the mono and poly ADP-ribose. Therefore, SARS-CoV-2 Mac1 enzyme is considered as an ideal drug target and inhibitors developed against them can possess a broad antiviral activity against CoV. ADP-ribose-1 phosphate bound closed form of Mac1 domain is considered for screening with large database of ZINC. XP docking and QPLD provides strong potential lead compounds, that perfectly fits inside the binding pocket. Quantum mechanical studies expose that, substrate and leads have similar electron donor ability in the head regions, that allocates tight binding inside the substrate-binding pocket. Molecular dynamics study confirms the substrate and new lead molecules presence of electron donor and acceptor makes the interactions tight inside the binding pocket. Overall binding phenomenon shows both substrate and lead molecules are well-adopt to bind with similar binding mode inside the closed form of Mac1.
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