Vol.:(0123456789) 1 3 Molecular and Cellular Biochemistry https://doi.org/10.1007/s11010-020-03953-x In silico molecular docking and physicochemical property studies on efective phytochemicals targeting GPR116 for breast cancer treatment Indiraleka Muthiah 1  · Karthikeyan Rajendran 1  · Premnath Dhanaraj 2 Received: 3 July 2020 / Accepted: 15 October 2020 © Springer Science+Business Media, LLC, part of Springer Nature 2020 Abstract G protein-coupled receptor 116 (GPR116), an orphan adhesion receptor, found an important role in cell adhesion and migra- tion in eukaryotes. Abnormal expression of GPCR identifed in various cancers turns focus of research community towards GPCR to identify the targeting drug against GPCR. Though GPR116 role was studied in progression of metastasis in triple- negative breast cancer (TNBC), unfortunately, still no drugs targeting GPR116 were identifed. TNBC is a hormone-negative aggressive breast cancer found even in young women. Since TNBC has no target receptor for therapy, it would be desirable to target GPR116. Currently, chemotherapy is the only promising option for TNBC; however, these drugs cause chemore- sistance. Hence this current study concentrated on fnding drugable natural phytochemical ligands targeting GPR116 using in silico approach. Best docked ligand with target and active binding site amino acids were identifed in molecular docking study. Pharmacokinetic properties (ADME) were assessed by Qikprop. Result showed that pharmacokinetics properties of natural phytochemicals were as good as existing chemotherapeutic cancer drugs. This study indicates that phytochemicals could be a promising target for GPR116. This in silico analysis facilitates further research to design the drug targeting GPR116 for treatment of TNBC. Electronic supplementary material The online version of this article (https://doi.org/10.1007/s11010-020-03953-x) contains supplementary material, which is available to authorized users. * Karthikeyan Rajendran rkarthi@mepcoeng.ac.in 1 Department of Biotechnology, Mepco Schlenk Engineering College, Sivakasi, Tamilnadu, India 2 Department of Biotechnology, School of Agriculture and Biosciences, Karunya Institute of Technology and Science (Deemed To Be University), Coimbatore, Tamilnadu 641114, India