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In silico mechanistic intervention of medicinal plants derived inhibitors against ABL kinase targeting cervical cancer: A novel approach

Soundarya S, Vidhyavathi RM, Joseph Sahayarayan J, Langeswaran K, Biruntha M

Aim: The present investigation aimed to evaluate potential inhibitors against ABL Kinase. Background: Cervical Cancer. Cervical cancer is a chronic disorder and 4th most recurring worldwide cancer occurring in women. It has been estimated that 5700,000 emerging cares were diagnosed in 2018. However, it still remains unresolved and immediately requires a powerful lead compound for its detainment. Human Papilloma Viruses (HPV) is well known to be the causative agent for the major sections of the cervical cancer cases. ABL Kinase is a protein and represents a close associate with activities of HPV and widely influencing cancer therapy. It involved in directing the vital functions of cells covering, multiplicity of cells, differentiation, offering feedback to oxidative stress and its survival. Objective: To find a novel inhibitor for Kinase targeting Cervical Cancer from medicinal plants. Method: Therefore, an effort has been attempted to identify lead compounds from 20 selected medicinal plants against ABL Kinase protein, implicating cervical cancer. ABL Kinase 3D structural analysis was performed to point out highly powerful inhibitors against them using virtual screening. Results: The results showed that the identified lead compound Apigenin Dimethyl ether was found to be more effective and are abundant in Andrographis paniculata species. The stability of the lead compounds was further examined using molecular simulation and resulting in a stability of the complex was well established. Based on the protein-ligand binding free energy, chemical reactions of the lead compounds were also determined for its suitability. An analysis of hit compounds profile was investigated for its suitability in consumption ability, safety and for better pharmaceutical marketing. Moreover, ADME properties of hit compounds were also predicted and were found within the limit of Lipinski-5 rules. Conclusion: This study concluded that based on the outcomes of activation energy Apigenin Dimethyl ether has proven to be a powerful inhibitor against ABL Kinase and can be considered for the successful treatment of cervical cancer in clinical settings.