Targeting cyclin-dependent kinase 2 CDK2: Insights from molecular docking and dynamics simulation - A systematic computational approach to discover novel cancer therapeutics. - Bharath Kumar Chagaleti; Shantha Kumar B.; Anjana G. V.; Rajakrishnan Rajagopal; Ahmed Alfarhan; Jesu Arockiaraj; Muthu Kumaradoss Kathiravan; S. Karthick Raja Namasivayam (Comput. Biol. Chem., 2024)

Identification of novel CA IX inhibitor: Pharmacophore modeling, docking, DFT, and dynamic simulation. - Shakthi Devi Packiapalavesam; Venkatesan Saravanan; Anand A. Mahajan; Mikhlid H. Almutairi; Bader O. Almutairi; Jesu Arockiaraj; Muthu Kumaradoss Kathiravan; S. Karthick Raja Namasivayam (Comput. Biol. Chem., 2024)

Regulation of oxytocin receptor by zinc coumarin derivatives: a mechanistic approach to alleviate anxiety and enhance folliculogenesis in letrozole-induced PCOS in zebrafish model. - Karthikeyan Ramamurthy; Sanjay Gopi; S. Madesh; B. Aswinanand; Preeya Negi; Jubie Selvaraj; Mikhlid H. Almutairi; Bader O. Almutairi; S. Karthick Raja Namasivayam; Muthu Kumaradoss Kathiravan; Jesu Arockiaraj (Comput. Biol. Chem., 2025)

Screening of potential constituents and its molecular mechanism of Punica granatum against breast cancer using network pharmacology. - Santhia Pushbaraj; Vellapandian Chitra; Muthu Kumaradoss Kathiravan (Netw. Model. Anal. Health Informatics Bioinform., 2025)