Spectroscopic analysis, NBO, HOMO and LUMO analysis of anticancer compound Silibinin: experimental and theoretical approach

ABSTRACT

A study of the vibrational and structural properties of the herbal plant bioactive compound (Silibinin) polyphenolic flavonolignan (molecular formula C 25 H 22 O 10) is reported. Silibinin is a flavonolignan mixture extracted from milk thistle that has been used to treat acute and chronicliver disorders caused by toxins, alcohol and hepatitis, as well as gall bladder disorders, due to it a hepatoprotective properties. DFT has also been used to investigate the correlation of experimental and theoretical data on structural and vibrational studies. This method employs the HF and DFT basis sets B3LYP/6-311G++ (d,p). The calculated and experimental spectroscopic data were found to be in good agreement. Mulliken population analysis of atomic charges, an electric dipole moment, anatural bond orbital analysis, and thermodynamic properties were carried out. The various ligands derived from the title molecule are used in cervical cancer protein docking. 

KEYWORDS:

• homo lumo
• FTIR
• molecular

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Notes on contributors

S Sundari

Dr.Sundari Sadayappan is an Assistant Professor at the Physics Department of Theivanai Ammal College for Women (Autonomous). Her research interest includes multiple criteria decision making, Density Functional Theory, Molecular Docking, and Antimicrobial. She has published 4 articles

Muthuraja Arumugam

Dr.Muthuraja Arumugam is working as an Assistant Professor in the Department of Physics at Theivanai Ammal College for Women (Autonomous), Tamil Nadu, India. He completed his Ph.D. in Physics from the VIT University, Vellore, Tamil Nadu, India. His Research Interest is to grow the single crystal through various growth techniques. He has published 10 research articles.

S. Chandra

Dr.Chandra Shanmugam is an Assistant Professor at Physics Department of Annamalai University. Her research interest includes multiple criteria decision making, Density Functional Theory, and Molecular Docking. She has published 10 articles and 1 book chapter.