In Silico Engineering of Plant-Derived Biomolecules: Predicting Efficacy Parameters for Medicinal Applications

¹ Department of Physics, Faculty of Science, The Maharaja Sayajirao University of Baroda, Vadodara, Gujarat – 390002, India
² Department of Applied Science & Humanities, Sardar Vallabhbhai Patel Institute of Technology, Vasad, Gujarat - 388306, India

^* Corresponding author: This email address is being protected from spambots. You need JavaScript enabled to view it.

Published online: 5 March 2026

Abstract

The present study revisits the profound legacy of medicinal autotrophs, recognizing their historical significance in human healthcare and emphasizing the enduring collaboration between nature and humanity in the pursuit of therapeutic remedies. The research centers on biomolecules derived from natural autotrophs, namely Lupeol, Hederagenin, Quinovic acid, and Morolic acid, investigating their properties through a comprehensive computational analysis. Commencing with an emphasis on the historical context of medicinal plant usage, exemplified by Castanopsis indica and Anthocephalus cadamba in our country, the study highlights the diverse medicinal applications of plant-derived biomolecules. The computational analysis, utilizing density functional theory implemented by the Gaussian 09 package, reveals a fundamental understanding of Lupeol, Hederagenin, Quinovic acid, and Morolic acid. Molecular Electrostatic Potential (MESP) surfaces unveil potential sites for electrophilic and nucleophilic reactions, critical for drug-receptor interactions. . They have been found to be showing the strong characteristics of the commercially viable drugs as they exhibit values of Ionization potential and Electron affinity in the standard ranges as per FDA approved parameters. Further the findings associated with study of solvent effect on these biomolecules is helpful in exploring their molecular behaviour wherein Quinovic Acid showing the high dissolving nature in water medium (Solvation Energy 0.57 eV).The combined nature reveals their potential pharmacological applications in advanced drug research and development.