Design and Identification of Lead Compounds Targeting Nipah G Attachment Glycoprotein by In Silico Approaches
Jainey P. James, . Apoorva, Shreya Renita Monteiro, K. B. Sukesh, A. Varun
Journal of Pharmaceutical Research International · pp. 156–169 · Published 5 Aug 2021
10.9734/jpri/2021/v33i40A32232Abstract
Nipah virus (NiV) caused several outbreaks in Asian countries, including the latest one from the Kerala state of India. There is no drug available against NiV till now, despite its urgent requirement. There are reports about the anti-influenza viral drug Favipiravir, which has positively affected the Nipah virus in vitro models. In the current work, we have provided a computational screening for NiV inhibitors. Twenty-two designed compounds from favipiravir and Nipah glycoprotein, 3D11, were chosen and performed molecular docking to analyse the various conformations and interactions with the amino acids; further, their physicochemical and ADMET properties were also computed. The compound 5_Favipiravir have an excellent docking score (-6.16 kcal/mol), followed by compound 4_Favipiravir and 19_Favipiravir with docking score of -5.50 and -5.38 kcal/mol respectively. The three compounds had the respective heterocyclic moieties such as pyrazole, imidazole and pyrazinone. All the twenty-two designed compounds obey the Lipinski rule of five, which infer that they will not have problems with oral bioavailability. Thus, it is concluded that the incorporated heterocyclic groups in favipiravir can add to the anti-Nipah activity; hence it can act as future leads for the treatment for the disease caused by Nipah virus.
Cited by 14
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Siyun Yang, Supratik Kar · Scientific Reports · 2024
Jainey P. James, Pradija Sasidharan, Subhankar P. Mandal · Polycyclic Aromatic Compounds · 2022
Albert Neil G. Dulay, John Christian C. de Guzman, Nyzar Mabeth O. Odchimar · Biologia · 2025
Sakshi Gautam, Manoj Kumar · Challenges and Advances in Computational Chemistry and Physics · 2023
Jainey P. James, Vinod Devaraji, Pradija Sasidharan · Polycyclic Aromatic Compounds · 2022
Muaz Faruque, Md Afjalus Siraj, Md Nazmul Hasan Zilani · Heliyon · 2025
Jainey P. James, Puneeth Deepak Ail, Lenisha Crasta · Journal of Health and Allied Sciences NU · 2023
Pavan T. S, Jainey P. James, Prarambh S.R. Dwivedi · Polycyclic Aromatic Compounds · 2023
Showing 13 of 14 known citations — external sources report more than can currently be individually listed.
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