Mechanistic study of the inhibition of monoamine oxidase-B by quercetin as the potential therapeutic strategy for Parkinson's Disease: An in silico approach. - Himadri Shekhaar Baul; Rajiniraja Muniyan (J. Comput. Methods Sci. Eng., 2018)

Pharmacophore-guided in-silico discovery of SIRT1 inhibitors for targeted cancer therapy. - Deepak Sharma; Rajiniraja Muniyan (Comput. Biol. Chem., 2024)

Machine learning driven identification of therapeutic phytochemicals targeting Hepatocellular carcinoma. - V. Vanitha Jain; Madhu Anabala; Deepak Sharma; Rajiniraja Muniyan (Comput. Biol. Chem., 2025)

Targeting the quorum sensing network in Acinetobacter baumannii: A dual target structure-based approach for the development of novel antimicrobials. - Praisy Joy Bell I; Rajiniraja Muniyan (Comput. Biol. Medicine, 2025)