• TANVEER HASAN
• KRISHNA CHANDRA DUBEY

In this work normal mode analysis of 6,7-Dihydroxy-4-Methylcoumarin [DHMC], a natural product, reported to possess anti-oxidant, anti-inflammatory activity and anticarcinogenic properties have been performed using DFT technique with GAUSSIAN 09W software. The vibrational analysis has been performed at their equilibrium geometries with the help of PED (Potential energy Distribution). The electronic descriptors like HOMO, LUMO, frontier energy gap and molecular electrostatic potential surface (MESP) analyses along with calculation of some electrical parameters like dipole moment, molecular polarizability and first static hyperpolarizability, are used to predict the NLO properties of the molecule The molecular docking analysis of title molecule DHMC has been performed with the 6IUA, in order to support its reported anti-inflammatory properties. To the best of our knowledge this work is not reported yet.

,7-Dihydroxy-4-Methylcoumarin; Coumarin, Esculetin, Vibrational Analysis; DFT; Molecular Docking.

"Quantum computational and Molecular Docking Studies on 6,7-Dihydroxy-4-Methylcoumarin", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.8, Issue 11, page no.d452-d462, November-2021, Available :http://www.jetir.org/papers/JETIR2111365.pdf

"Quantum computational and Molecular Docking Studies on 6,7-Dihydroxy-4-Methylcoumarin", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.8, Issue 11, page no. ppd452-d462, November-2021, Available at : http://www.jetir.org/papers/JETIR2111365.pdf