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Identification of Novel Drug Candidates for the Inhibition of Catalytic Cleavage Activity of Coronavirus 3CL-like Protease Enzyme.
Gurung, Arun Bahadur; Al-Anazi, Khalid Mashay; Ali, Mohammad Ajmal; Lee, Joongku; Farah, Mohammad Abul.
  • Gurung AB; Department of Basic Sciences and Social Sciences, North-Eastern Hill University, Shillong, 793022, Meghalaya, India.
  • Al-Anazi KM; Department of Zoology, College of Science, King Saud University, Riyadh,11451, Saudi Arabia.
  • Ali MA; Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, 11451, Saudi Arabia.
  • Lee J; Department of Environment and Forest Resources, Chungnam National University, 99 Daehak-ro, Yuseong-gu, Daejeon, 34134, Republic of Korea.
  • Farah MA; Department of Zoology, College of Science, King Saud University, Riyadh,11451, Saudi Arabia.
Curr Pharm Biotechnol ; 23(7): 959-969, 2022.
Article in English | MEDLINE | ID: covidwho-1259293
Semantic information from SemMedBD (by NLM)
1. phenyl compared_with Antiviral Agents
Subject
phenyl
Predicate
compared_with
Object
Antiviral Agents
2. phenyl compared_with Antiviral Agents
Subject
phenyl
Predicate
compared_with
Object
Antiviral Agents
ABSTRACT

BACKGROUND:

There has been tremendous pressure on healthcare facilities globally due to the recent emergence of novel coronavirus infection known as COVID-19 and its rapid spread across the continents. The lack of effective therapeutics for the management of the pandemic calls for the discovery of new drugs and vaccines.

OBJECTIVE:

In the present study, a chemical library was screened for molecules against three coronavirus 3CL-like protease enzymes (SARS-CoV-2 3CLpro, SARS-CoV 3CLpro and MERS-CoV 3CLpro), which are a key player in the viral replication cycle.

METHODS:

Extensive computational methods such as virtual screening and molecular docking were employed in this study.

RESULTS:

Two lead molecules, ZINC08825480 (4-bromo-N'-{(E)-[1-phenyl-3-(pyridin-3-yl)-1H-pyrazol- 4-yl]methylidene}benzene-1-sulfonohydrazide) and ZINC72009942 (N-[[2-[[(3S)-3-methyl-1-piperidyl] methyl]phenyl]methyl]-6-oxo-1-(p-tolyl)-4,5-dihydro-1,2,4-triazine-3-carboxamide), were identified with better affinity with the three target enzymes as compared to the approved antiviral drugs. Both the lead molecules possessed favorable drug-like properties, fit well into the active site pocket close to His- Cys dyad and showed a good number of hydrogen bonds with the backbone as well as side chains of key amino acid residues.

CONCLUSION:

Thus, the present study offers two novel chemical entities against coronavirus infections which can be validated through various biological assays.
Subject(s)
Keywords

Full text: Available Collection: International databases Database: MEDLINE Main subject: Middle East Respiratory Syndrome Coronavirus / COVID-19 Type of study: Prognostic study Topics: Vaccines Limits: Humans Language: English Journal: Curr Pharm Biotechnol Journal subject: Biotechnology / Pharmacology Year: 2022 Document Type: Article Affiliation country: 1389201022666210604150041

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Middle East Respiratory Syndrome Coronavirus / COVID-19 Type of study: Prognostic study Topics: Vaccines Limits: Humans Language: English Journal: Curr Pharm Biotechnol Journal subject: Biotechnology / Pharmacology Year: 2022 Document Type: Article Affiliation country: 1389201022666210604150041