About: Potential of NO donor furoxan as SARS-CoV-2 main protease (M(pro)) inhibitors: in silico analysis

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About: Potential of NO donor furoxan as SARS-CoV-2 main protease (M(pro)) inhibitors: in silico analysis Goto Sponge NotDistinct Permalink

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type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Potential of NO donor furoxan as SARS-CoV-2 main protease (M(pro)) inhibitors: in silico analysis
Creator	Al-Sehemi, Abdullah Choudhari, Prafulla Pannipara, Mehboobali Parulekar, Rishikesh Patil, Omkar Tamboli, Yasinalli Bhatia, M Zubaidha, P
Source	Medline; PMC
abstract	The sharp spurt in positive cases of novel coronavirus-19 (SARS-CoV-2) worldwide has created a big threat to human. In view to expedite new drug leads for COVID-19, Main Proteases (M(pro)) of novel Coronavirus (SARS‐CoV‐2) has emerged as a crucial target for this virus. Nitric oxide (NO) inhibits the replication cycle of SARS-CoV. Inhalation of nitric oxide is used in the treatment of severe acute respiratory syndrome. Herein, we evaluated the phenyl furoxan, a well-known exogenous NO donor to identify the possible potent inhibitors through in silico studies such as molecular docking as per target analysis for candidates bound to substrate binding pocket of SARS-COV-2 M(pro). Molecular dynamics (MD) simulations of most stable docked complexes (M(pro)-22 and M(pro)-26) helped to confirm the notable conformational stability of these docked complexes under dynamic state. Furthermore, Molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) calculations revealed energetic contributions of key residues of M(pro) in binding with potent furoxan derivatives 22, 26. In the present study to validate the molecular docking, MD simulation and MM-PBSA results, crystal structure of M(pro) bound to experimentally known inhibitor X77 was used as control and the obtained results are presented herein. We envisaged that spiro-isoquinolino-piperidine-furoxan moieties can be used as effective ligand for SARS-CoV-2 M(pro) inhibition due to the presence of key isoquinolino-piperidine skeleton with additional NO effect. Communicated by Ramaswamy H. Sarma
has issue date	2020-07-08(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1790038
bibo:pmid	32643550
has license	no-cc
sha1sum (hex)	d43f617a713a2e538c3de616adaa1657f17ffe29
schema:url	https://doi.org/10.1080/07391102.2020.1790038
resource representing a document's title	Potential of NO donor furoxan as SARS-CoV-2 main protease (M(pro)) inhibitors: in silico analysis
has PubMed Central identifier	PMC7441807
has PubMed identifier	32643550
schema:publication	Journal of biomolecular structure & dynamics
resource representing a document's body	covid:d43f617a713a2e538c3de616adaa1657f17ffe29#body_text
is schema:about of	named entity 'viral replication' named entity 'kcal' named entity 'RdRp' named entity 'in-silico' named entity 'MMFF' named entity 'hydrogen bonding' named entity 'SARS-CoV-2' named entity 'crystal structure' named entity 'ligand' named entity 'COVID' named entity 'piperidine' named entity 'SARS-CoV' named entity 'Proteases' named entity 'binding pocket' named entity 'skeleton' named entity 'molecular docking' named entity 'protease' named entity 'piperidine' named entity 'protein structure' named entity 'RMSD' named entity 'ligand' named entity 'RMSD' named entity 'Theophylline' named entity 'NPT' named entity 'antiviral' named entity 'electrostatic interactions' named entity 'solvent-accessible surface area' named entity 'replication of viruses' named entity 'aqueous environment' named entity 'China' named entity 'clinical studies' named entity 'coupling constant' named entity 'exponentially increasing' named entity 'RMSF' named entity 'solvation' named entity 'Van der Waals' named entity 'SARS-CoV-2' named entity 'binding affinity' named entity 'free energy' named entity 'virtual screening' named entity 'drug candidate' named entity 'Nitric oxide' named entity 'RMSD' named entity 'receptor protein' named entity 'binding pocket' named entity 'pyrimidone' named entity 'furoxan' named entity 'furoxan' named entity 'correlation' named entity 'kcal' named entity 'SARS-CoV-2' named entity 'pharmaceutical companies' named entity 'SARS-CoV' named entity 'pandemic disease' named entity 'United States of America' named entity 'binding energy' named entity 'peptide' named entity 'SARS-CoV-2' named entity 'SARS-CoV-2' named entity 'protein structure' named entity 'RMSF' named entity 'clinical trials' named entity 'furoxan' named entity 'Europe' named entity 'iNO' named entity 'crystalized' named entity 'SARS-CoV-2' named entity 'receptor' named entity 'phenyl ring' named entity 'Nitric oxide' named entity 'seizures' named entity 'RMSD' named entity 'furoxan' named entity 'Nitric oxide'

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