7-Hydroxy-6-Methoxy-Coumarian to be a Multifunctional Bioactive Natural molecule: A Theoretical Study

Publication date: 2019Source: Materials Today: Proceedings, Volume 15, Part 3Author(s): Ashok Kumar Mishra, Satya Prakash TewariAbstract7-Hydroxy-6-Methoxy-Coumarian having molecular formula C10H8O4 is a naturally occurring bioactive molecule which has already been isolated from the leaves of Anthocephalus chinensis and been characterized via experimental spectral data; but the electronic structure parameters like optimized geometry, energy, multipole moments, molecular orbital, potential energy surface, vibrational spectra, UV-visible spectra and active principles of its bioactivity are yet to be elaborated. The present study discusses its multifunctional bioactivity on the basis of the quantum chemical computation of the said parameters using Density Functional Theory. The optimized structure of the titled molecule obtained via theoretical modelling has been exploited for retrieving the information about its structure activity relation via molecular docking study. The outcomes of the present investigation imply the titled molecule to be a good naturally occurring multifunctional bioactive material which exhibits anti diabetic and anti immunodeficiency activity and may be explored as a natural drug agent.
Source: Materials Today: Proceedings - Category: Materials Science Source Type: research