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Isolation and In Silico Prediction of Potential Drug-like Compounds with a New Dimeric Prenylated Quinolone Alkaloid from Zanthoxylum rhetsa (Roxb.) Root Extracts Targeted against SARS-CoV-2 (Mpro).
Zohora, Fatema Tuz; Azam, A T M Zafrul; Ahmed, Sinthyia; Rahman, Khondaker Miraz; Halim, Mohammad A; Anwar, Md Rafi; Sohrab, Md Hossain; Tabassum, Fatema; Hasan, Choudhury Mahmood; Ahsan, Monira.
  • Zohora FT; Department of Pharmaceutical Chemistry, University of Dhaka, Dhaka 1000, Bangladesh.
  • Azam ATMZ; Department of Pharmacy, University of Asia Pacific, 74/A, Green Road, Dhaka 1205, Bangladesh.
  • Ahmed S; Department of Pharmaceutical Chemistry, University of Dhaka, Dhaka 1000, Bangladesh.
  • Rahman KM; Division of Computer Aided Drug Design, The Red-Green Research Centre, BICCB, Tejgaon, Dhaka 1219, Bangladesh.
  • Halim MA; School of Cancer and Pharmaceutical Science, King's College London, 150 Stamford Street, London SE1 9NH, UK.
  • Anwar MR; Department of Chemistry and Biochemistry, Kennesaw State University, Kennesaw, GA 30144, USA.
  • Sohrab MH; College of Pharmacy, University of Louisiana at Monroe, Monroe, LA 71201, USA.
  • Tabassum F; Bangladesh Council of Scientific and Industrial Research (BCSIR), Dr. Qudrat-E-Khuda Road, Dhaka 1205, Bangladesh.
  • Hasan CM; Department of Pharmaceutical Chemistry, University of Dhaka, Dhaka 1000, Bangladesh.
  • Ahsan M; Department of Pharmacy, Stamford University Bangladesh, 51 Siddheswari Rd, Dhaka 1217, Bangladesh.
Molecules ; 27(23)2022 Nov 24.
Article in English | MEDLINE | ID: covidwho-2123761
ABSTRACT
A new dimeric prenylated quinolone alkaloid, named 2,11-didemethoxy-vepridimerine A, was isolated from the root bark of Zanthoxylum rhetsa, together with twelve known compounds. The structure of the new compound was elucidated on the basis of spectroscopic investigations (NMR and Mass). The interaction of the isolated compounds with the main protease of SARS-CoV-2 (Mpro) was evaluated using molecular docking followed by MD simulations. The result suggests that 2,11-didemethoxy-vepridimerine A, the new compound, has the highest negative binding affinity against the Mpro with a free energy of binding of -8.5 Kcal/mol, indicating interaction with the Mpro. This interaction was further validated by 100 ns MD simulation. This implies that the isolated new compound, which can be employed as a lead compound for an Mpro-targeting drug discovery program, may be able to block the action of Mpro.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Quinolones / Zanthoxylum / Alkaloids / COVID-19 / Antineoplastic Agents Type of study: Experimental Studies / Prognostic study Language: English Journal subject: Biology Year: 2022 Document Type: Article Affiliation country: Molecules27238191

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Quinolones / Zanthoxylum / Alkaloids / COVID-19 / Antineoplastic Agents Type of study: Experimental Studies / Prognostic study Language: English Journal subject: Biology Year: 2022 Document Type: Article Affiliation country: Molecules27238191