In Silico Targeting of influenza virus haemagglutinin receptor protein using Diosmetin, Tangeritin, and Anthocyanidins as potential drugs

Poonam Bansal; Hardeep Singh Tuli; Adesh K Saini; Reena V Saini; Kuldeep Dhama; Ranjan K Mohapatra; Deepak Chandran; Vivek Kumar Garg; Amit Vashishth; Gurpreet Kaur Bhatia; Neelam Goel

doi:10.18006/2022.10(5).995.1002

Authors

Poonam Bansal Department of Biotechnology, Maharishi Markandeshwar Engineering College, Maharishi Markandeshwar (Deemed to be University), 133 207, Mullana- Ambala, Haryana, India
Hardeep Singh Tuli Department of Biotechnology, Maharishi Markandeshwar Engineering College, Maharishi Markandeshwar (Deemed to be University), 133 207, Mullana- Ambala, Haryana, India
Adesh K Saini Department of Biotechnology, Maharishi Markandeshwar Engineering College, Maharishi Markandeshwar (Deemed to be University), 133 207, Mullana- Ambala, Haryana, India
Reena V Saini Department of Biotechnology, Maharishi Markandeshwar Engineering College, Maharishi Markandeshwar (Deemed to be University), 133 207, Mullana- Ambala, Haryana, India
Kuldeep Dhama Division of Pathology, ICAR-Indian Veterinary Research Institute, 243122, Bareilly, Uttar Pradesh, India
Ranjan K Mohapatra Department of Chemistry, Government College of Engineering, Keonjhar-758002, Odisha, India
Deepak Chandran Amrita School of Agricultural Sciences, Amrita Vishwa Vidyapeetham University, Coimbatore, Tamil Nadu, India – 642109
Vivek Kumar Garg Department of Medical Laboratory Technology, University Institute of Applied Health Sciences, Chandigarh University, Mohali, 140413, Gharuan, Punjab, India
Amit Vashishth Department of Science and Humanities, SRM Institute of Science & Technology, Delhi-NCR, Ghaziabad, 201204, UP, India
Gurpreet Kaur Bhatia Department of Physics, Maharishi Markandeshwar (Deemed to be University), 133 207, Mullana- Ambala, Haryana, India
Neelam Goel Department of Information Technology, University Institute of Engineering & Technology, Panjab University, Chandigarh-160014, India

DOI:

https://doi.org/10.18006/2022.10(5).995.1002

Keywords:

Influenza, Haemeagglutinin, Phytochemicals, Molecular docking, Drug discovery

Abstract

Influenza viruses cause acute respiratory illnesses in birds, humans, and other mammals, and are a major public health concern around the world. Pandemic flu could be caused by an unforeseen human adaptation of an influenza subtype or strain rather than currently circulating influenza viruses. The need for plant metabolites-based new anti-influenza drugs appears to be urgent. Blocking Haemeagglutinin (HA) protein is one of the most appealing drug targets to halt the growth of the virus. The influenza virus can acquire resistance to currently existing therapies, therefore necessitating the development of new medications. The plant's bioactive metabolites, flavanoids are having potential medicinal efficacy. The current study aimed to identify certain flavonoids (Diosmetin, Tangeritin, and Anthocyanidins) that might interact with the HA protein of the influenza virus and help in inhibiting its growth. We used PyRx v0.8 for virtual screening and docking studies. The highest binding affinity docked structures were analyzed using PyMOL and Discovery Studio Visualizer. The present study revealed that these naturally occurring compounds interacted with HA protein, resulting in the minimization of energy in the range of -5.2 to -7.0 kcal/mol. Diosmetin showed the best binding affinity of -7.0Kcal/mol. The molecular binding studies revealed that Diosmetin, Tangeritin, and Anthocyanidins are potential compounds to test against HA protein and can be used to develop effective anti-influenza agents.

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