Indian J Anim Health (2024), 63(1): 80-86 DOI: https://doi.org/10.36062/ijah.2024.08123 In Silico studies of bioactive compounds from Cleome gynandra plant with inhibitory activity against breast cancer B. Behera 1 , N. Pazhanivel 1 , S. Vairamuthu 2* , S. Sureshkannan 3 , T. M. A. S. Kumar 4 , P. Jalantha 5 and G. V. S. Rao 1 1 Department of Veterinary Pathology, Madras Veterinary College, Tamil Nadu Veterinary and Animal Sciences University, Chennai- 600 007, Tamil Nadu, India; 2 Centralised Clinical Laboratory, Madras Veterinary College, Tamil Nadu Veterinary and Animal Sciences University, Chennai- 600 007, Tamil Nadu, India; 3 Department of Veterinary Public Health and Epidemiology, Madras Veterinary College, Tamil Nadu Veterinary and Animal Sciences University, Chennai- 600 007, Tamil Nadu, India; 4 Zoonosis Research Laboratory, Tamil Nadu Veterinary and Animal Sciences University, Madhavaram Milk Colony, Chennai- 600 051, Tamil Nadu, India; 5 Laboratory Animal Medicine, Tamil Nadu Veterinary and Animal Sciences University, Madhavaram Milk Colony, Chennai- 600 051, Tamil Nadu, India; 1 Department of Veterinary Pathology, Madras Veterinary College, Tamil Nadu Veterinary and Animal Sciences University, Chennai- 600 007, Tamil Nadu, India Abstract Breast cancer (BC) is one of the commonest cancers among women globally. The methanol extract of Cleome gynandra (MECG) possesses very good antioxidant properties, which may be due to the presence of phenolic substances and flavonoids, and also Cleome gynandra leaf extracts showed free radical scavenging capacity. The primary purpose of molecular docking is to predict the affinity of a drug candidate to bind with the protein and form the most stable complex and also helps in reducing cost and time in drug design. Mainly 5 proteins i.e. ER, PR, Ki-67, Nf-kB p65, and Caspase 3 were selected based on their involvement in the cancer development and their progression. The five-lead compound was subjected to drug-likeness, ADME profile, and toxicity analysis by using the bioinformatics online tool pre-ADMET. Glucocapparin compound showed more docking score when interacting with estrogen receptors, whereas progesterone receptors and phytosterols had the highest docking score. The interaction between Ki-67 and all bioactive compounds showed that 2-oxazolidinethione, 5-ethyl-5-methyl-, (S) have the highest docking score. The interaction between L- ascorbic acid with Caspase 3 revealed the highest interaction with docking score, and Nf-kb p65 protein showed the highest docking score with glucocapparin. Keywords: Anticancerous, Breast cancer, Cleome gynandra, H-bond, In-silico Highlights  The interaction between the progesterone receptor and phytosterols showed more docking score.  All the ligands were non-mutagen, non-carcinogenic, and non-toxic.  Interaction of L-ascorbic acid with progesterone and Caspase 3 protein showed more H-bonding.  The methanolic extract of the Cleome gynandra plant showed an anticancerous effect. Research Article Corresponding Author, E-mail: vairamuthupath@gmail.com INTRODUCTION The term “In-silico” defines the experimentation performed by a computer, which is related to more commonly known biological terms like in vivo and in vitro. It provides a concise and cogent depiction of the potential use of computational tools in biology, chemistry, and pharmacology (Ekins et al., 2007). In- silico methods are a new development in chemical testing that relies on computer simulation or modelling (Beutel , 1997). Identifying drug targets via bioinformatics tool, and analyzing target structure for possible binding to active sites are done by in-silico methods. It also helps generate candidate molecules, check those molecules for drug-likeness, dock with the target, and rank them according to their binding affinities. The in-silico process technique increases the chance of success in many stages of the discovery process and development of lead compounds with desired properties (Pugazhendhi and Umamaheswari, 2013). Cancer is one of the serious health problems which affects both developing and developed countries despite considerable efforts to improve therapy (Le et al., 2018; Siegel et al., 2018). Breast cancer (BC) is