Finding potential inhibitors from phytochemicals against nucleoprotein of crimean congo fever virus using in silico approach

Muhammad Ramzan; Sajid Mahmood; Adnan Amjad; Mohsin Javed; Ammar Zidan; Ali Bahadur; Shahid Iqbal; Muhammad Saad; Namrah Zaka; Shazia Khurshid; Nasser S Awwad; Hala A Ibrahium; Toheed Akhter

doi:10.1038/s41598-024-82312-y

Finding potential inhibitors from phytochemicals against nucleoprotein of crimean congo fever virus using in silico approach

Sci Rep. 2024 Dec 30;14(1):31804. doi: 10.1038/s41598-024-82312-y.

Authors

Muhammad Ramzan^#¹, Sajid Mahmood^#^{2

3}, Adnan Amjad⁴, Mohsin Javed¹, Ammar Zidan⁵, Ali Bahadur^{6

7}, Shahid Iqbal⁸, Muhammad Saad^{9

10}, Namrah Zaka¹, Shazia Khurshid¹¹, Nasser S Awwad¹², Hala A Ibrahium¹³, Toheed Akhter¹⁴

Affiliations

¹ Department of Chemistry, School of Science, University of Management and Technology, Lahore, 54770, Pakistan.
² Nottingham Ningbo China Beacons of Excellence Research and Innovation Institute, University of Nottingham Ningbo China, Ningbo, 315100, China.
³ Functional Materials Group, Gulf University for Science and Technology, Mishref, 32093, Kuwait.
⁴ Department of Chemistry, School of Science, University of Management and Technology, Lahore, 54770, Pakistan. [email protected].
⁵ Biomedical Engineering Department, College of Engineering and Technologies, Al-Mustaqbal University, Babylon, 51001, Iraq.
⁶ Department of Chemistry, College of Science, Mathematics, and Technology, Wenzhou-Kean University, Wenzhou, 325060, Zhejiang Province, China. [email protected].
⁷ Dorothy and George Hennings College of Science, Mathematics and Technology, Kean University, 1000 Morris Ave, Union, NJ, 07083, USA. [email protected].
⁸ Nottingham Ningbo China Beacons of Excellence Research and Innovation Institute, University of Nottingham Ningbo China, Ningbo, 315100, China. [email protected].
⁹ Centre for Organic and Nanohybrid Electronics, Silesian University of Technology, Konarskiego 22B, Gliwice, 44-100, Poland. [email protected].
¹⁰ Joint Doctoral School, Silesian University of Technology, Akademicka 2A, Gliwice, 44-100, Poland. [email protected].
¹¹ Department of Chemistry, Government College University Lahore, Lahore, 54000, Pakistan.
¹² Chemistry Department, Faculty of Science, King Khalid University, PO Box 9004, Abha, 61413, Saudi Arabia.
¹³ Biology Department, Faculty of Science, King Khalid University, PO Box 9004, Abha, 61413, Saudi Arabia.
¹⁴ Department of Chemical and Biological Engineering, Gachon University, Seongnam, 13120, Republic of Korea.

^# Contributed equally.

Abstract

The Crimean Congo virus has been reported to be a part of the spherical RNA-enveloped viruses from the Bunyaviridae family. Crimean Congo fever (CCHF) is a fatal disease with having fatality rate of up to 40%. It is declared endemic by the World Health Organization. Many outbreaks of CCHF have been reported over the years. Former studies on CCHF have reported that the nucleoprotein of CCHF, being a pivotal protein in the replication process of the virus, is a potential target for antiviral drugs. However, there is no specific drug that can be used to treat this fatal disease and laboratory testing is prohibited due to its pathogen level 4. This study aims to find a possible potential inhibitor of the nucleoprotein of CCHFV using modern techniques leading ultimately to the development of effective and natural drugs. In this study, a virtual screening procedure involving a docking process followed by the Molecular Dynamics method is used to find out the potential inhibitors of the nucleoprotein of CCHFV. Phytochemicals having pharmacological properties and approved by the Food and Drug Administration are docked over the nucleoprotein of CCHFV. The study signifies the use of Withanolide E as a drug for the treatment of CCHFV as the study depicts the potential of Withanolide E to inhibit the nucleoprotein of CCHFV using reliable and modern techniques.

Keywords: Bunyaviral; Crimean Congo; Docking; Nucleoprotein of CCHF; Virtual screening procedure.

MeSH terms

Antiviral Agents* / chemistry
Antiviral Agents* / pharmacology
Computer Simulation
Hemorrhagic Fever Virus, Crimean-Congo* / drug effects
Humans
Molecular Docking Simulation*
Molecular Dynamics Simulation
Nucleoproteins* / antagonists & inhibitors
Nucleoproteins* / chemistry
Nucleoproteins* / metabolism
Phytochemicals* / chemistry
Phytochemicals* / pharmacology

Substances

Phytochemicals
Antiviral Agents
Nucleoproteins

Grants and funding

RGP2/148/45/King Khalid University