Title: A computational analysis of cancer inhibitor ortho benzoyl vanillin

Authors: S. Usha; Jaynthy Chellam

Addresses: Department of Chemistry, Sri Sairam Engineering College, Chennai, Tamil Nadu, India ' Department of Bioinformatics, Sathyabama Institute of Science and Technology, Chennai, Tamil Nadu, India

Abstract: The oxidative stress caused by improper dieting increases the formation of free radicals during metabolism results in the cancerous disease, threatening human life globally. The scavenging of free radicals by small organic molecules quench the thrust in search of drugs for cancer appears to be an area of new approaches towards the motive. In this aspect, the title compound ortho benzoyl vanillin (OBV) was synthesised, carried out characterisation studies, thermal study and powder X-ray diffraction (XRD). The charge transfer mechanism, structure activity relationship property of OBV serves to be a potential target to fight against cancer. OBV has been analysed for its pharmacophores and its anticancer activity using computational methods. OBV showed a good dock score and hence thereby can be further analysed by other techniques to prove its potential as an inhibitor of cancer.

Keywords: OBV; ortho benzoyl vanillin; anticancer activity; powder XRD; charge transfer mechanism; pharmacophore.

DOI: 10.1504/IJBRA.2021.120195

International Journal of Bioinformatics Research and Applications, 2021 Vol.17 No.5, pp.406 - 414

Received: 31 Jan 2019
Accepted: 29 Jul 2019
Published online: 11 Jan 2022 *

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