Open Access Open Access  Restricted Access Subscription or Fee Access

Hydroxylated Chalcone Derivatives as Future Aldose Reductase Inhibitors: Discovery through Docking Technique

Santosh S. Chhajed, Neha A. Salunke, Animeshchandra G.M. Haldar, Kanhaiya M. Dadure, Debarshi Kar Mahapatra

Abstract


The research endeavors molecular docking assisted exploration of ALR inhibitory perspectives of some B-ring substituted hydroxyl group (A-ring) containing chalcone compounds against human aldose reductase in complex with NADP+ and the inhibitor IDD594 (PDB ID: 1US0) by utilizing the iGEMDOCK (Genetic Evolutionary Method for Molecular Docking) software. The present investigation immensely focused on the human aldose reductase inhibitory perspectives of some hydroxylated chalcone compounds. The inhibition of the enzyme by precisely interacting with the amino acid residues such as TRP20, TRP29, TYR48, THR113, TYR209, SER210, and CYS298, showed the importance of various electron-donating and electron-withdrawing groups, their position on aromatic ring-B, and the number of substituents. The benzylideneacetophenone scaffold bearing molecules presented a noteworthy inhibition of the anti-diabetic target which is predicted to effectively manage the budding complications and will simultaneously enhance the QoL to the highest possible extent. The study will moreover inspire the medicinal chemists, pharmacists, pharmacologists, and clinicians in further researching, development, betterment, and utilization of small therapeutically effectual drugs for the management of diabetes mellitus.

 

Keywords: Chalcone, Aldose Reductase, Diabetes Mellitus, Hypoglycemic, Docking, Inhibitor

Cite this Article

Santosh S. Chhajed, Neha A. Salunke, Animeshchandra G. M. Haldar, Kanhaiya M. Dadure, Debarshi Kar Mahapatra. Hydroxylated Chalcone Derivatives as Future Aldose Reductase Inhibitors: Discovery through Docking Technique. Research & Reviews: Journal of Computational Biology, 2019; 8(1): 8–12p


Keywords


Chalcone, Aldose Reductase, Diabetes Mellitus, Hypoglycemic, Docking, Inhibitor

Full Text:

PDF

References


Mahapatra DK, Asati V, Bharti SK. Chalcones and their role in management of diabetes mellitus: Structural and pharmacological perspectives. Eur J Med Chem 2015;92:839-865.

Tomlinson DR, Stevens EJ, Diemel LT. Aldose reductase inhibitors and their potential for the treatment of diabetic complications. Trend Pharmacol Sci 1994;15(8):293-297.

Costantino L, Rastelli G, Vianello P, Cignarella G, Barlocco D. Diabetes complications and their potential prevention: aldose reductase inhibition and other approaches. Med Res Rev 1999;19(1):3-23.

Kador PF, Robison Jr WG, Kinoshita JH. The pharmacology of aldose reductase inhibitors. Ann Rev Pharmacol Toxicol 1985;25(1):691-714.

Mahapatra DK, Bharti SK. Drug Design. New Delhi: Tara Publications Private Limited, 2016.

Chhajed SS, Upasani CD, Wadher SJ, Mahapatra DK. Medicinal Chemistry. Nashik: Career Publications Private Limited, 2017.

de la Fuente JÁ, Manzanaro S. Aldose reductase inhibitors from natural sources. Nat Prod Rep 2003;20(2):243-251.

Mahapatra DK, Bharti SK, Asati V. Anti-cancer Chalcones: Structural and molecular targets perspectives. Eur J Med Chem 2015;98:69-114.

Mahapatra DK, Bharti SK. Therapeutic Potential of chalcones as cardiovascular agents. Life Sci 2016; 148: 154-172.

Mahapatra DK, Bharti SK, Asati V. Chalcone derivatives: Anti-inflammatory potential and molecular targets perspectives. Curr Top Med Chem 2017;17(28):3146-3169.

Mahapatra DK, Asati V, Bharti SK. Anti-inflammatory Perspectives of Chalcone based NF-κB inhibitors. In: Mahapatra DK, Bharti SK, editors. Pharmacological Perspectives of Low Molecular Weight Ligands. New Jersey: Apple Academic Press, 2019.

Mahapatra DK, Bharti SK, Asati V. Chalcone scaffolds as anti-infective agents: Structural and molecular target perspectives. Eur J Med Chem 2015;101:496-524.

Mahapatra DK, Bharti SK, Asati V. Recent perspectives of chalcone based molecules as protein tyrosine phosphatase 1B (PTP-1B) inhibitors. In: Mahapatra DK, Bharti SK, editors. Medicinal Chemistry with Pharmaceutical Product Development. New Jersey: Apple Academic Press, 2019.

Nair DN, Padmavathy S. Molecular Docking Studies of Phytocompounds from Aloe Vera (L.) Burm. F. Having Anticancer Property, Against an Antiapoptotic Bcl-2 Protein. Biosci Biotechnol Res Asia 2017;14(4):1449-1456.

Bhavya M, Ramya M, Nagarjun N, Amresh N, Sathyamurthy B. Docking study of selected Vitis vinifera seeds constituents on dengue viral proteins: An in silico approach. J Med Plant 2018;6(6):100-105.

Hsu KC, Chen YF, Lin SR, Yang JM. iGEMDOCK: a graphical environment of enhancing GEMDOCK using pharmacological interactions and post-screening analysis. BMC Bioinform 2011;12(1):S33.

Sushmitha HS, Sathyamurthy B. In Silico drug designing studies on Dengue NS5 Protein. World J Pharm Pharm Sci 2018;7(9):188-197.


Refbacks

  • There are currently no refbacks.