In Silico Study of Phytochemical Chlorogenic Acid: A SemiEmpirical Quantum Study and Adme

A.B.F. Silva, M. M Marinho, F.R.S. Mendes
2021 Zenodo  
– Currently, bioprospection has been trying to identify new phytochemicals that have biological potential. Chlorogenic acid, found in several crops, being the highlight the coffee crop, has been showing great biological potential, being the targets of several studies. In this context, the present work has as objective to perform computational simulations at the semi-empirical quantum level that allowed to characterize the molecule of the chlorogenic acid, as well as to evaluate in silico its
more » ... rmacokinetic potential (absorption, distribution, metabolism, and excretion). Using the ADME descriptors, which enabled the electronic and structural characterization of the phytochemical chlorogenic acid, making it possible to identify its thermodynamically stable conformational structure, to identify its nucleophilic sites as well as to characterize the border orbitals, besides evaluating the pharmacokinetic potential, indicating this as a promising drug, being indicated for future in silico studies of drug desing, and molecular docking, which, together with the current in vivo studies being carried out, may explain the mechanism of action of this phytochemical.
doi:10.5281/zenodo.5213944 fatcat:kzwq74qxr5a6jdlxphapuwws6i