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Abstract
The objective of the study was to identify potential inhibitors of Influenza surface Hemagglutinin (HA), which plays key role in the entry and replication of Influenza virus into the host cell. As ligands, seven vitamins and their derivatives were selected after initial screening based on their metabolizable capacity with no reported side effects, for in silico studies. Docking, and Post docking analysis (X Score and Ligplot+) were performed against nine Influenza HA targets for the vitamins and its derivatives. ‘Vitamin Derivatives’ with top docking score were further analysed by MD Simulations and free energy was calculated using MMGBSA module. FMNNa and FMNCa displayed high binding free energy with Influenza HA, thereby exhibiting potential as HA inhibitors.
Communicated by Ramaswamy H. Sarma
Acknowledgments
The authors acknowledge the facilities and Faculty Research Grant Scheme (FRGS) support provided by Guru Gobind Singh Indraprastha University, Delhi, India. Also, we acknowledge Dr. Ranjana Arya (School of Biotechnology, Jawaharlal Nehru University, New Delhi) and Dr. Manish (School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi).
Availability of data and material
Yes.
Disclosure statement
No potential conflict of interest was reported by the authors.
Ethical standard statement
All the research studies performed are virtual (Computational). No experimental work has been carried out on animals and humans.
Funding
The author(s) reported there is no extramural funding associated with the work featured in this article.