Molecular Docking Studies of Phytocompounds from Aloe Vera (L.) Burm. F. Having Anticancer Property, Against an Antiapoptotic Bcl-2 Protein

Dhanya Narayanan Nair and S. Padmavathy

Department of Bioinformatics, Nirmala College for Women, Redfields, Coimbatore, Tamil Nadu-641018, India.

Corresponding Author E-mail: dhanya.dnn@outlook.com

DOI : http://dx.doi.org/10.13005/bbra/2590

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, E_Pharma by approximately -8 kcal/mol, resulting in another potential anticancer phytocompound.

KEYWORDS: Aloe vera; Antiapoptotic; Anticancer; Bcl-2; Aloe vera leaf skin; AVL: AVG:Aloe vera gel; Asp: Asparagine; Asn: Asparagine; Ala: Alanine; Bcl-2: B-cell lymphoma-2;Gly: Glycine; Gln: Glutamine; His: Histidine;Ile: Isoleucine; Molecular Docking; Phytocompounds; Tyr: Tyrosine; Thr: Threonine;  Trp: Tryptophan;

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