The overexpression of Akt1 and Akt2 in the human body has shown their existence as a hallmark of Oral Squamous Cell Carcinoma (OSCC). Because of the elevated frequency of OSCC occurrence in South Asian countries particularly in Bangladesh, novel therapeutic approaches are indispensable. Taking that into consideration, drug repurposing is perceived as an obligatory approach to discovery drugs for the treatment of OSCC. Drugs which can provide inhibitory action on the overexpression of Akt1 and Akt2 proteins in Akt pathway and do not cause reduced expression of MAOB can be used for the OSCC treatment. CYP inhibitors were chosen as drug of choice as they decreased tumor size in intracranial glial tumors and increased the longevity of treated rats. The best docking results signify the strongest binding affinities of ligand and protein. In this study, Akt1, Akt2 and MAOB were targeted and 100 CYP inhibitors were screened through several in silico approaches and Galuteolin and Linarin were acquired suitable for OSCC treatment as they inhibited both Akt1 and Akt2 with strong binding affinities of -12.3 and -11.5 kcal/mol respectively and Akt2 proteins with strong binding affinities of -11.4 and -11.1 kcal/mol respectively but did not inhibit MAOB. Some CYP inhibitors except these two have expressed inhibitory action against MAOB whose decreased expression in tissues causes OSCC but overexpression is also responsible for other types of diseases and cancers. ADMET properties of CYP inhibitors obtained from admetSAR 2.0 and were compared with reference drugs for validation.

<i>In silico</i> study of Galuteolin and Linarin against Akt1 and Akt2 proteins and investigation of CYP inhibitors against MAOB: Treatment for OSCC

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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In silico study of Galuteolin and Linarin against Akt1 and Akt2 proteins and investigation of CYP inhibitors against MAOB: Treatment for OSCC