In Silico Design and Computational Screening of Berberine Derivatives for Potential Antidiabetic Activity Through Allosteric Activation of the AMPK Pathway

Overview

Journal In Silico Pharmacol

Date 2025 Jan 9

PMID 39780772

Authors

Bibhuti Bhusan Kakoti

James H Zothantluanga

Kangkan Deka

Raj Kumar Halder

Dhritiman Roy

Affiliations

Soon will be listed here.

Abstract

Supplementary Information: The online version contains supplementary material available at 10.1007/s40203-024-00295-0.

References

Madhavi Y, Gaikwad N, Yerra V, Kalvala A, Nanduri S, Kumar A . Targeting AMPK in Diabetes and Diabetic Complications: Energy Homeostasis, Autophagy and Mitochondrial Health. Curr Med Chem. 2018; 26(27):5207-5229. DOI: 10.2174/0929867325666180406120051. View

Chen Q, Xie M . [Studies on the hypoglycemic effect of Coptis chinensis and berberine]. Yao Xue Xue Bao. 1986; 21(6):401-6. View

Pan G, Wang G, Liu X, Fawcett J, Xie Y . The involvement of P-glycoprotein in berberine absorption. Pharmacol Toxicol. 2003; 91(4):193-7. DOI: 10.1034/j.1600-0773.2002.t01-1-910403.x. View

Suenderhauf C, Hammann F, Huwyler J . Computational prediction of blood-brain barrier permeability using decision tree induction. Molecules. 2012; 17(9):10429-45. PMC: 6269008. DOI: 10.3390/molecules170910429. View

Wei M, Zhang X, Pan X, Wang B, Ji C, Qi Y . HobPre: accurate prediction of human oral bioavailability for small molecules. J Cheminform. 2022; 14(1):1. PMC: 8740492. DOI: 10.1186/s13321-021-00580-6. View

OBoyle N, Banck M, James C, Morley C, Vandermeersch T, Hutchison G . Open Babel: An open chemical toolbox. J Cheminform. 2011; 3:33. PMC: 3198950. DOI: 10.1186/1758-2946-3-33. View

Matos A, Oakhill J, Moreira J, Loh K, Galic S, Scott J . Allosteric regulation of AMP-activated protein kinase by adenylate nucleotides and small-molecule drugs. Biochem Soc Trans. 2019; 47(2):733-741. DOI: 10.1042/BST20180625. View

Wang J, Peng J, Zhang J, Wang Z, Zhang Y, Zhou X . Novel berberine-based derivatives with potent hypoglycemic activity. Bioorg Med Chem Lett. 2019; 29(23):126709. DOI: 10.1016/j.bmcl.2019.126709. View

Liu C, Zheng Y, Zhang Y, Long X . Research progress on berberine with a special focus on its oral bioavailability. Fitoterapia. 2016; 109:274-82. DOI: 10.1016/j.fitote.2016.02.001. View

10.

Dallakyan S, Olson A . Small-molecule library screening by docking with PyRx. Methods Mol Biol. 2015; 1263:243-50. DOI: 10.1007/978-1-4939-2269-7_19. View

11.

Price T, Das V, Dussor G . Adenosine Monophosphate-activated Protein Kinase (AMPK) Activators For the Prevention, Treatment and Potential Reversal of Pathological Pain. Curr Drug Targets. 2015; 17(8):908-20. PMC: 4852160. DOI: 10.2174/1389450116666151102095046. View

12.

SantAnna J, Yajima J, Rosada L, Franco C, Prioli A, Della-Rosa V . Metformin's performance in in vitro and in vivo genetic toxicology studies. Exp Biol Med (Maywood). 2013; 238(7):803-10. DOI: 10.1177/1535370213480744. View

13.

Foretz M, Carling D, Guichard C, Ferre P, Foufelle F . AMP-activated protein kinase inhibits the glucose-activated expression of fatty acid synthase gene in rat hepatocytes. J Biol Chem. 1998; 273(24):14767-71. DOI: 10.1074/jbc.273.24.14767. View

14.

Pang B, Zhao L, Zhou Q, Zhao T, Wang H, Gu C . Application of berberine on treating type 2 diabetes mellitus. Int J Endocrinol. 2015; 2015:905749. PMC: 4377488. DOI: 10.1155/2015/905749. View

15.

Zhou G, Myers R, Li Y, Chen Y, Shen X, Fenyk-Melody J . Role of AMP-activated protein kinase in mechanism of metformin action. J Clin Invest. 2001; 108(8):1167-74. PMC: 209533. DOI: 10.1172/JCI13505. View

16.

Aufderheide M, Gressmann H . A modified Ames assay reveals the mutagenicity of native cigarette mainstream smoke and its gas vapour phase. Exp Toxicol Pathol. 2007; 58(6):383-92. DOI: 10.1016/j.etp.2007.02.002. View

17.

Veber D, Johnson S, Cheng H, Smith B, Ward K, Kopple K . Molecular properties that influence the oral bioavailability of drug candidates. J Med Chem. 2002; 45(12):2615-23. DOI: 10.1021/jm020017n. View

18.

Cone C, Bachyrycz A, Murata G . Hepatotoxicity associated with metformin therapy in treatment of type 2 diabetes mellitus with nonalcoholic fatty liver disease. Ann Pharmacother. 2010; 44(10):1655-9. DOI: 10.1345/aph.1P099. View

19.

Pires D, Blundell T, Ascher D . pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures. J Med Chem. 2015; 58(9):4066-72. PMC: 4434528. DOI: 10.1021/acs.jmedchem.5b00104. View

20.

Liu Y, Hao H, Xie H, Lai L, Wang Q, Liu C . Extensive intestinal first-pass elimination and predominant hepatic distribution of berberine explain its low plasma levels in rats. Drug Metab Dispos. 2010; 38(10):1779-84. DOI: 10.1124/dmd.110.033936. View