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The potential of Paritaprevir and Emetine as inhibitors of SARS-CoV-2 RdRp.
Gurung, Arun Bahadur; Ali, Mohammad Ajmal; Lee, Joongku; Farah, Mohammad Abul; Al-Anazi, Khalid Mashay.
  • Gurung AB; Department of Basic Sciences and Social Sciences, North-Eastern Hill University, Shillong 793022, Meghalaya, India.
  • 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.
  • Al-Anazi KM; Department of Zoology, College of Science, King Saud University, Riyadh 11451, Saudi Arabia.
Saudi J Biol Sci ; 28(2): 1426-1432, 2021 Feb.
Article in English | MEDLINE | ID: covidwho-955932
Semantic information from SemMedBD (by NLM)
1. inhibitors TREATS Disease
Subject
inhibitors
Predicate
TREATS
Object
Disease
2. inhibitors TREATS Disease
Subject
inhibitors
Predicate
TREATS
Object
Disease
ABSTRACT
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) RNA-dependent RNA polymerase (RdRp) is a well-characterized therapeutic target which is a key player driving the viral replication and transcription machinery. The recent elucidation of the experimental structure of SARS-CoV-2 RdRp enzyme complexed with triphosphate form of Remdesivir (RTP) has opened an avenue for structure-based identification of potent inhibitors. Given the high mortality rate of the coronavirus disease 2019 (COVID-19) and lack of effective therapeutics against it, an alternative for safe and speedy drug discovery needs to be sought after. One promising strategy could be to explore the possibility for repurposing the Food and Drug Administration (FDA) approved antiviral drugs and antiviral phytocompounds. In the present study, a set of FDA approved antiviral drugs and antiviral phytocompounds were screened for their ability to bind within the RdRp enzyme active pocket. The top 3 hits among the FDA approved drugs were Paritaprevir (D33), Rilpivirine (D19) and Simeprevir (D31) which scored binding energies between -8.08 kcal/mol and -10.46 kcal/mol. Emetine (P5), 7,4-di-O-galloyltricetifavan (P28) and Oleanolic acid (P17) were the top three phytocompounds hits and exhibited binding energies ranging from -7.81 kcal/mol to -8.17 kcal/mol. These drugs and phytocompounds were able to establish hydrogen bonds with the catalytic residues-Asp760 and Asp761 and hydrophobic interactions with neighbouring residues. Further, the physicochemical properties of the molecules were evaluated. These identified potential inhibitors warrant further experimental investigations before their acceptance as drug candidates for the treatment of the disease.
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Full text: Available Collection: International databases Database: MEDLINE Type of study: Experimental Studies / Prognostic study Language: English Journal: Saudi J Biol Sci Year: 2021 Document Type: Article Affiliation country: J.sjbs.2020.11.078

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Full text: Available Collection: International databases Database: MEDLINE Type of study: Experimental Studies / Prognostic study Language: English Journal: Saudi J Biol Sci Year: 2021 Document Type: Article Affiliation country: J.sjbs.2020.11.078