Abstract

Research Article

In silico comparative analysis of HIV protease inhibitors effect on 2019-nCoV coronavirus 3CLpro

Vandna Kumari and Shamsher Singh Kanwar*

Published: 03 July, 2020 | Volume 4 - Issue 1 | Pages: 012-014

The novel coronavirus 2019-nCoV has become a bane to mankind and spread worldwide and infected many people. Thus, there is an urgent need of a cure for the severe pneumonia disease caused by this virus. In this study, In silico comparative analysis has been done for HIV protease inhibitors on coronavirus 3CLpro protein which has shown the major interactions and common amino acid residues involved in interactions. The amino acid interaction analysis has revealed two amino acids ARG4, LYS5 to be the major amino acids targets among selected ligands. The binding energy analysis has also revealed Cobicistat as one of these best suited ligand for 3CLpro.

Read Full Article HTML DOI: 10.29328/journal.apb.1001011 Cite this Article Read Full Article PDF

Keywords:

2019-nCoV; Protease inhibitors; Pneumonia; 3CLpro; Interaction analysis; Ligands

References

  1. Li G, De Clercq E. Therapeutic options for the 2019 novel coronavirus (2019-nCoV). Nat Rev Drug Discov. 2020; 19: 149-150. PubMed: https://pubmed.ncbi.nlm.nih.gov/32127666/
  2. Ge XY, Li JL, Yang XL, Chmura AA, Zhu G, et al. Isolation and characterization of a bat SARS‐like coronavirus that uses the ACE2 receptor. Nature. 2013; 503: 535‐538. PubMed: https://pubmed.ncbi.nlm.nih.gov/24172901/
  3. Wang LF, Shi Z, Zhang S, Field H, Daszak P, et al. Review of bats and SARS. Emerg Infect Dis. 2006; 12: 1834‐1840. PubMed: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3291347/
  4. Chen Y, Guo D. Molecular mechanisms of coronavirus RNA capping and methylation. Virol Sin. 2016; 31: 3‐11. PubMed: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7091378/
  5. Kim UJ, Won EJ, Kee SJ, Jung S, Jang HC. Combination therapy with lopinavir/ritonavir, ribavirin and interferon-alpha for Middle East respiratory syndrome. Antivir Ther. 2016; 21: 455-459. PubMed: https://pubmed.ncbi.nlm.nih.gov/26492219
  6. Pang J, Wang MX, Ang IYH, Tan  SHX, Lewis RF, et al, Potential Rapid Diagnostics, Vaccine and Therapeutics for 2019 Novel Coronavirus (2019-nCoV): A Systematic Review J Clin Med. 2016; 9: 623. PubMed: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7141113/
  7. Lv Z, Chu Y, Wang Y. HIV protease inhibitors: a review of molecular selectivity and toxicity. HIV AIDS. 2015;7: 95–104. PubMed: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4396582/
  8. Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, et al. AutoDock4 and AutoDockTools4: Automated Docking with Selective Receptor Flexibility. J Comput Chem. 2009; 30: 2785-2791. PubMed: https://pubmed.ncbi.nlm.nih.gov/19399780/

Figures:

Figure 1

Figure 1

Similar Articles

Recently Viewed

  • Biologic Medications for the Treatment of Psoriasis - Main Groups and Dosing System
    Bedeer Sabry Elsherbiny* Bedeer Sabry Elsherbiny*. Biologic Medications for the Treatment of Psoriasis - Main Groups and Dosing System. Arch Pharm Pharma Sci. 2023: doi: 10.29328/journal.apps.1001045; 7: 064-073
  • Stroke Mimics: Insights from a Retrospective Neuroimaging Study
    Lucia Monti*, Davide del Roscio, Francesca Tutino, Tommaso Casseri, Umberto Arrigucci, Matteo Bellini, Maurizio Acampa, Sabina Bartalini, Carla Battisti, Giovanni Bova and Alessandro Rossi Lucia Monti*, Davide del Roscio, Francesca Tutino, Tommaso Casseri, Umberto Arrigucci, Matteo Bellini, Maurizio Acampa, Sabina Bartalini, Carla Battisti, Giovanni Bova, Alessandro Rossi. Stroke Mimics: Insights from a Retrospective Neuroimaging Study. J Neurosci Neurol Disord. 2023: doi: 10.29328/journal.jnnd.1001083; 7: 094-103
  • Pathogenesis is the Basis of the Doctrine of Acute Pneumonia and the Principles of its Treatment
    Igor Klepikov* Igor Klepikov*. Pathogenesis is the Basis of the Doctrine of Acute Pneumonia and the Principles of its Treatment. J Pulmonol Respir Res. 2023: doi: 10.29328/journal.jprr.1001048; 7: 028-031
  • Women's Perceptions of Medical Treatment Versus Surgical Management of First-trimester Miscarriage
    Azza Mustafa Elzein, Hajar Suliman Ibrahim Ahmed, Awadalla Abdelwahid Suliman*, Siddig Omer M Handay, Gamar Bushra Omer and Sahar Ali Musa Azza Mustafa Elzein, Hajar Suliman Ibrahim Ahmed, Awadalla Abdelwahid Suliman*, Siddig Omer M Handay, Gamar Bushra Omer, Sahar Ali Musa. Women's Perceptions of Medical Treatment Versus Surgical Management of First-trimester Miscarriage. Clin J Obstet Gynecol. 2023: doi: 10.29328/journal.cjog.1001150; 6: 193-200
  • Early Outcomes of a Next-Generation Balloon-Expandable Transcatheter Heart Valve - The Myval System: A Single-Center Experience From Serbia
    Darko Boljevic*, Milovan Bojic, Mihajlo Farkic, Dragan Sagic, Sasa Hinic, Dragan Topic, Milan Dobric, Jovana Lakcevic, Marko Nikolic, Stefan Veljkovic, Matija Furtula, Jelena Kljajevic and Aleksandra Nikolic Darko Boljevic*, Milovan Bojic, Mihajlo Farkic, Dragan Sagic, Sasa Hinic, Dragan Topic, Milan Dobric, Jovana Lakcevic, Marko Nikolic, Stefan Veljkovic, Matija Furtula, Jelena Kljajevic, Aleksandra Nikolic. Early Outcomes of a Next-Generation Balloon-Expandable Transcatheter Heart Valve - The Myval System: A Single-Center Experience From Serbia. J Cardiol Cardiovasc Med. 2023: doi: 10.29328/journal.jccm.1001156; 8: 072-080

Read More

Most Viewed

Read More

Help ?