"Ethnopharmacological Studies Using Density-Functional Theory and Spectroscopic Techniques"

Ethnopharmacology is an inter-disciplinary field that studies medicines derived from naturally occurring substances like plants and fungi. The Indian heritage advocates numerous traditional medicines for acute and chronic diseases using a single or combination of multiple drugs. Recently, the indigenous traditional medicines available in India and China helped the people a lot in combating the dreadful Covid-9 virus. Even though traditional medicine plays a critical role in healthcare, it lacks scientific evidence to support its multidimensional therapeutic effects. So there is a need to study the science behind our traditional medicines using advanced techniques. The Ethnopharmacology not only attempts to collect and document the medicinal heritage, but also tries to investigate and evaluate the agents employed using the scientific methods.

The indigenous medicines which are derived from plants using ethnopharmacological techniques have been remarkable in treating various diseases with low side effects. In some Asian and African countries, up to 80% of the population relies on traditional medicine for their primary health care needs. In this research work, we are planning to identify the chemical composition of indigenous medicines from plant extracts and examine the interaction between different components of the indigenous drugs and the interaction between drugs and bio-molecules. For this purpose, quantum-mechanical computations based on Density Functional Theory (DFT) and spectroscopic analytic techniques will be employed.

Quantum computational methods use mathematical approximation and equations to find the geometrical structure, minimum total energy, electronic structure, optical spectra and other physical and chemical properties of materials. As DFT uses electron density as the functional variable, DFT provides increase in computational accuracy without additional increase in computing time and low cost. Hence we will extract chemicals from plants and analyze their physical properties using spectroscopic techniques like UV-Vis Spectroscopy, Raman, and FTIR vibrational spectra. DFT calculations will be done to simulate the above-mentioned spectra to understand the origin of the experimental spectra. In addition, atomic-scale properties will be derived to understand the effect of the drug molecules on the bio-molecules in human body. Thus the individual property of indigenous drug molecules can be derived and their efficacy can be understood.