European Journal of Chemistry 2023, 14(1), 30-38 | doi: https://doi.org/10.5155/eurjchem.14.1.30-38.2350 | Get rights and content

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Quinoline analogue as a potential inhibitor of SARS-CoV-2 main protease: ADMET prediction, molecular docking and dynamics simulation analysis


Praveen Kumar (1,*) orcid , Santhosha Sangapurada Mahantheshappa (2) orcid , Sakthivel Balasubramaniyan (3) orcid , Nayak Devappa Satyanarayan (4) orcid , Rajeshwara Achur (5) orcid

(1) Department of Biochemistry, Kuvempu University, Jnana Sahyadri-577451, Shimoga, Karnataka, India
(2) Department of Pharmaceutical Chemistry, Kuvempu University Post Graduate Centre, Kadur-577458, Chikkamagaluru district, Karnataka-577458, India
(3) Drug Discovery and Development Research Group, Department of Pharmaceutical Technology, University College of Engineering, Anna University, Tiruchirapalli-62024, Tamilnadu, India
(4) Department of Pharmaceutical Chemistry, Kuvempu University Post Graduate Centre, Kadur-577458, Chikkamagaluru district, Karnataka-577458, India
(5) Department of Biochemistry, Kuvempu University, Jnana Sahyadri-577451, Shimoga, Karnataka, India
(*) Corresponding Author

Received: 24 Sep 2022 | Revised: 30 Oct 2022 | Accepted: 08 Nov 2022 | Published: 31 Mar 2023 | Issue Date: March 2023

Abstract


The novel coronavirus (COVID-19) has triggered a major human turmoil worldwide by posing challenges regarding infection prevention, disease diagnosis, and treatment. Several drugs including remdesivir (RDV), hydroxychloroquine (HCQ), and others are being used to treat COVID-19, although these are not specifically proven drugs. Thus, it is very critical to understand COVID-19 drug targets and their interactions with candidate drugs. Here, we attempted in silico screening of ten quinoline analogs (Q1-Q10) against the five main proteases of SARS-CoV-2 by docking and dynamics analysis. The prediction of the ADMET profile showed that the best docked quinolines are safe and possess drug-like properties. The molecular interaction and binding affinity of these small molecules were determined with respect to the five protease (Mpro) targets of SARS-CoV-2 (PDB ID: 6LU7, 6W63, 6M03, 6Y84 and 6YB7). The study indicated that the quinoline ligands Q4, Q5, Q6, Q7, Q8, Q9, and Q10as probable inhibitors against SARS-CoV-2 Mpro and showed favorable binding interaction with the amino acid Glu166 of 6Y84, 6LU7and 6M03. Furthermore, Q9 has a highly significant docking score and binding affinity with all fiveCOVID-19 receptors having a minimum of two H-bonds, which is remarkable compared to HCQ, RDV, and other quinolines. The dynamics simulation analysis of this potent drug candidate Q9 with 6LU7 indicated high stability of the complex. In conclusion, our findings indicate that all of these quinolines in general possess good binding affinity and Q9 can serve as a good quinoline scaffold for the design of new antiviral agents to target the active site of SARS-CoV-2 MPro.


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One of our sponsors will cover the article processing fee for all submissions made between May 17, 2023 and June 16, 2023 (Voucher code: SPONSOR2023).

Editor-in-Chief
European Journal of Chemistry

Keywords


QikProp; Quinoline; COVID-19; Remdesivir; SARS-CoV-2; Hydroxychloroquine

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DOI: 10.5155/eurjchem.14.1.30-38.2350

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How to cite


Kumar, P.; Mahantheshappa, S.; Balasubramaniyan, S.; Satyanarayan, N.; Achur, R. Eur. J. Chem. 2023, 14(1), 30-38. doi:10.5155/eurjchem.14.1.30-38.2350
Kumar, P.; Mahantheshappa, S.; Balasubramaniyan, S.; Satyanarayan, N.; Achur, R. Quinoline analogue as a potential inhibitor of SARS-CoV-2 main protease: ADMET prediction, molecular docking and dynamics simulation analysis. Eur. J. Chem. 2023, 14(1), 30-38. doi:10.5155/eurjchem.14.1.30-38.2350
Kumar, P., Mahantheshappa, S., Balasubramaniyan, S., Satyanarayan, N., & Achur, R. (2023). Quinoline analogue as a potential inhibitor of SARS-CoV-2 main protease: ADMET prediction, molecular docking and dynamics simulation analysis. European Journal of Chemistry, 14(1), 30-38. doi:10.5155/eurjchem.14.1.30-38.2350
Kumar, Praveen, Santhosha Sangapurada Mahantheshappa, Sakthivel Balasubramaniyan, Nayak Devappa Satyanarayan, & Rajeshwara Achur. "Quinoline analogue as a potential inhibitor of SARS-CoV-2 main protease: ADMET prediction, molecular docking and dynamics simulation analysis." European Journal of Chemistry [Online], 14.1 (2023): 30-38. Web. 31 May. 2023
Kumar, Praveen, Mahantheshappa, Santhosha, Balasubramaniyan, Sakthivel, Satyanarayan, Nayak, AND Achur, Rajeshwara. "Quinoline analogue as a potential inhibitor of SARS-CoV-2 main protease: ADMET prediction, molecular docking and dynamics simulation analysis" European Journal of Chemistry [Online], Volume 14 Number 1 (31 March 2023)

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