NEUROPHARMAC JOURNAL 6 (2021) 192-203 NeuroPharmac Journal Journal Homepage: https://www.neuropharmac.com ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------- *Corresponding author at: Department of Biotechnology, School of Engineering & Technology, Sharda University, Greater Noida, Uttar Pradesh-201310, India E-mail address: saurabh.jha@sharda.ac.in https://orcid.org/0000-0002-7437-0755 https://doi.org/10.37881/1.617 Research Identification of biomolecules for Alzheimer's disease using docking analysis of tau protein Mansi Agrahari 2 , Kanu Megha 3 , Kajal Dahiya 2 , Ila Sharma 1 , Ankur Sharma 2 , Niraj Kumar Jha 1 , Vineet Kumar Goswami 4 , Riya Raj 5 , Kavindra Kumar Kesari 6 , Saurabh Kumar Jha 1,6* 1 Department of Biotechnology, School of Engineering & Technology, Sharda University, Greater Noida-201310, India 2 Department of Life Science, School of Basic Science and Research, School of Engineering & Technology, Sharda University, Greater Noida-201310, India 3 School of Life Sciences, Manipal Academy of Higher Education, Dubai, UAE 4 Department of Basic & Applied Sciences, School of Engineering & Sciences G.D. Goenka University, Gurugram, Haryana-122103, India 5 Department of Biochemistry, Jnana Bharathi Campus, Bangalore University, Bangalore, India 6 Enzymoics, NSW 2770, Novel Global Community Educational Foundation, Australia ARTICLE INFO Article history: Received 09 June 2021, Revised 15 June 2021, Accepted 25 June, Published online 07 July 2021 Keywords: Alzheimer’s disease, Docking Ligand, Tau Protein, Dementia ABSTRACT Objective: In-silico methods to find and characterize the ligands against the active site of tau protein which could assist in the therapeutics of Alzheimer's disease. Methods: The aid of various bioinformatic tools such as phylogenetic analysis, homology modeling, and active site prediction led to the molecular docking analysis of the major malefactor for Alzheimer’s disease ‘microtubule- associated tau protein’. A three-dimensional structure of microtubule-related tau protein was created, and the Ramachandran plot was acquired for quality appraisal. Results: Procheck showed 62.95 of residues in the most preferred region with 20% residues in the additional allowed region and 5.7 % in the disallowed region of microtubule-associated tau protein. Screenings of the particles were done dependent on Lipinski's standard of five. Conclusion: Genistein, Hesperidin, and epigallocatechin-3 are the potential ligands in regulating microtubule-related tau protein and Epigallocatechin-3 gallate is the most potent among them and the most elevated negative free vitality of official with the maximum interacting surface territory throughout docking studies. ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ 1. Introduction Alzheimer’s disease is a dreadful brain disorder that is influenced by environmental and genetic factors. The disease affects many people worldwide and various studies are undergoing to determine the exact cause and treatment of the disease. In a recently published study, 11 markers for AD were identified in 10