Molecular Docking Studies of Phytocompounds from Aloe vera (L.) Burm.f. having Anticancer Property, against an Antiapoptotic Bcl-2 Protein

Abstract

ABSTRACT: B-cell lymphocyte-2 (Bcl-2) is an antiapoptotic protein, which is an important member of Bcl-2 family. The current study involves molecular docking of six antineoplastic phytocompounds from Aloe vera (L.) Burm.f. against the protein Bcl-2. Docetaxel, a known inhibitor of Bcl-2 was used as a control in this study. All the studied phytocompounds bound within the same binding pocket as that of Docetaxel and thus can be considered as potential inhibitors of Bcl-2 protein. Among the six phytocompounds studied, AVG4 showed the best docking result, with a minimum pharmacological energy, -198.9 kcal/mol, followed by AVG6 and AVG3 as the second and third best phytocompound while AVL3 has the maximum pharmacological energy -103.8 kcal/mol. AVL3 is involved in cation-pi interactions with the Tyr9 residue of the Bcl-2 protein which is not considered while calculating pharmacological energy scoring function. Calculation of energy due to cation-pi interactions may result in the increase in total binding energy of AVL3, which may significantly increase the pharmacological energy, EPharma by approximately -8 kcal/mol, resulting in another potential anticancer phytocompound.