Journal of Experimental Biology and Agricultural Sciences http://www.jebas.org ISSN No. 2320 – 8694 Journal of Experimental Biology and Agricultural Sciences, October - 2022; Volume – 10(5) page 1016 – 1023 In-silico designing of an inhibitor against mTOR FRB domain: Therapeutic implications against breast cancer Varruchi Sharma 1 , Anil K. Sharma 2,* , Anil Panwar 3 , Imran Sheikh 4 , Ajay Sharma 5 , Sunny Dhir 2 , Kuldeep Dhama 6 , Ramesh Thakur 7 1 Department of Biotechnology & Bioinformatics, Sri Guru Gobind Singh College, Sector 26, Chandigarh, India-160019 2 Department of Biotechnology, Maharishi Markandeshwar (Deemed to be University), Mullana-Ambala-133207, Haryana, India 3 Department of Molecular Biology, Biotechnology & Bioinformatics, College of Basic Sciences & Humanities. CCS Haryana Agricultural University, Hisar-125004 4 Department of Biotechnology, Eternal University, Baru Sahib, Sirmour, Himachal Pradesh, India 5 Department of Chemistry, Career Point University, Tikker - Kharwarian, Hamirpur, Himachal Pradesh 176041, India 6 Division of Pathology, ICAR-Indian Veterinary Research Institute, Izatnagar, UP, India 7 Department of Chemistry, Himachal Pradesh University, Summerhill, Shimla, HP, India Received – June 27, 2022; Revision – September 20, 2022; Accepted – October 06, 2022 Available Online – October 31, 2022 DOI: http://dx.doi.org/10.18006/2022.10(5).1016.1023 ABSTRACT Worldwide breast cancer causes significant fatalities in women. The effective therapeutic solution for treating the disease is using new and probable antagonistic biologically available ligands as anticancer drugs. To identify a successful therapeutic approach, the scientific community is now interested in creating novel ligands that in the future may be used as anticancer drugs. The mechanistic target of rapamycin (mTOR) is a protein kinase connected to several processes governing immunity, metabolism, cell development, and survival. The proliferation and metastasis of tumors have both been linked to the activation of the mTOR pathway. Female breast cancer represents about 15.3% of all new cancer cases in the U.S. alone and is frequently diagnosed among women aged 55 to 69 years. Given that the P13K/AKT/mTOR pathway is one of the most often activated in cancer, much attention has been paid to its resistance as a novel oncological treatment approach. mTOR/FRB Domain’s recruitment cleft as, well as substrate recruitment mechanism, was targeted using a structural-based approach. A series of selective inhibitory small molecules have been designed and screened for the best inhibiting target binding triad of the FRB Domain with better ADME and no detectable toxic effects. * Corresponding author KEYWORDS Breast Cancer FRB domain mTOR/P13K/AKT pathway Therapeutics Structure Inhibitors E-mail: anibiotech18@gmail.com (Anil K. Sharma) Peer review under responsibility of Journal of Experimental Biology and Agricultural Sciences. All the articles published by Journal of Experimental Biology and Agricultural Sciences are licensed under a Creative Commons Attribution-NonCommercial 4.0 International License Based on a work at www.jebas.org. Production and Hosting by Horizon Publisher India [HPI] (http://www.horizonpublisherindia.in/). All rights reserved.