α-Amylase Inhibitory Potential of Dihydropyrano Coumarins: In Silico and DFT Analysis

Overview

Journal 3 Biotech

Publisher Springer

Date 2025 Jan 14

PMID 39807244

Authors

Pooja Garg

Harshil Samir Bhatt

Sanjit Kumar Roy

Sabbasani Rajasekhara Reddy

Affiliations

Soon will be listed here.

Abstract

Supplementary Information: The online version contains supplementary material available at 10.1007/s13205-024-04194-1.

References

Dandekar P, Kotmale A, Chavan S, Kadlag P, Sawant S, Dhavale D . Insights into the Inhibition Mechanism of Human Pancreatic α-Amylase, a Type 2 Diabetes Target, by Dehydrodieugenol B Isolated from . ACS Omega. 2021; 6(3):1780-1786. PMC: 7841778. DOI: 10.1021/acsomega.0c00617. View

Zhang G, Zhang Y, Yan J, Chen R, Wang S, Ma Y . One-pot enantioselective synthesis of functionalized pyranocoumarins and 2-amino-4H-chromenes: discovery of a type of potent antibacterial agent. J Org Chem. 2011; 77(2):878-88. DOI: 10.1021/jo202020m. View

Stefanachi A, Leonetti F, Pisani L, Catto M, Carotti A . Coumarin: A Natural, Privileged and Versatile Scaffold for Bioactive Compounds. Molecules. 2018; 23(2). PMC: 6017103. DOI: 10.3390/molecules23020250. View

Miranda C, Kumbi Y, Wu W, Lee H, Reed R, Stevens J . Phytochemical characterization and bioactivity toward breast cancer cells of unhydrolyzed and acid-hydrolyzed extracts of . Nat Prod Commun. 2022; 17(7). PMC: 9302922. DOI: 10.1177/1934578X221109426. View

Tirado-Rives J, Jorgensen W . Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules. J Chem Theory Comput. 2015; 4(2):297-306. DOI: 10.1021/ct700248k. View

Parthasarathi R, Subramanian V, Roy D, Chattaraj P . Electrophilicity index as a possible descriptor of biological activity. Bioorg Med Chem. 2004; 12(21):5533-43. DOI: 10.1016/j.bmc.2004.08.013. View

Flores-Morales V, Villasana-Ruiz A, Garza-Veloz I, Gonzalez-Delgado S, Martinez-Fierro M . Therapeutic Effects of Coumarins with Different Substitution Patterns. Molecules. 2023; 28(5). PMC: 10005689. DOI: 10.3390/molecules28052413. View

Rasul H, Thomas N, Ghafour D, Aziz B, Salgado M G, Mendoza-Huizar L . Searching possible SARS-CoV-2 main protease inhibitors in constituents from herbal medicines using studies. J Biomol Struct Dyn. 2023; 42(8):4234-4248. DOI: 10.1080/07391102.2023.2220040. View

Roy D, Parthasarathi R, Maiti B, Subramanian V, Chattaraj P . Electrophilicity as a possible descriptor for toxicity prediction. Bioorg Med Chem. 2005; 13(10):3405-12. DOI: 10.1016/j.bmc.2005.03.011. View

Sciberras J, Camilleri L, Cuschieri S . The burden of type 2 diabetes pre-and during the COVID-19 pandemic - a review. J Diabetes Metab Disord. 2020; 19(2):1357-1365. PMC: 7570404. DOI: 10.1007/s40200-020-00656-4. View

Dowarah J, Singh V . Anti-diabetic drugs recent approaches and advancements. Bioorg Med Chem. 2020; 28(5):115263. DOI: 10.1016/j.bmc.2019.115263. View

10.

Akkol E, Genc Y, Karpuz B, Sobarzo-Sanchez E, Capasso R . Coumarins and Coumarin-Related Compounds in Pharmacotherapy of Cancer. Cancers (Basel). 2020; 12(7). PMC: 7409047. DOI: 10.3390/cancers12071959. View

11.

Sareen S, Mathew G, Joseph L . Improvement in solubility of poor water-soluble drugs by solid dispersion. Int J Pharm Investig. 2012; 2(1):12-7. PMC: 3465159. DOI: 10.4103/2230-973X.96921. View

12.

Venugopala K, Rashmi V, Odhav B . Review on natural coumarin lead compounds for their pharmacological activity. Biomed Res Int. 2013; 2013:963248. PMC: 3622347. DOI: 10.1155/2013/963248. View

13.

Banerjee P, Eckert A, Schrey A, Preissner R . ProTox-II: a webserver for the prediction of toxicity of chemicals. Nucleic Acids Res. 2018; 46(W1):W257-W263. PMC: 6031011. DOI: 10.1093/nar/gky318. View

14.

Kaur N, Kumar V, Nayak S, Wadhwa P, Kaur P, Sahu S . Alpha-amylase as molecular target for treatment of diabetes mellitus: A comprehensive review. Chem Biol Drug Des. 2021; 98(4):539-560. DOI: 10.1111/cbdd.13909. View

15.

Seeliger D, de Groot B . Ligand docking and binding site analysis with PyMOL and Autodock/Vina. J Comput Aided Mol Des. 2010; 24(5):417-22. PMC: 2881210. DOI: 10.1007/s10822-010-9352-6. View

16.

Mohapatra R, Dhama K, El-Arabey A, Sarangi A, Tiwari R, Emran T . Repurposing benzimidazole and benzothiazole derivatives as potential inhibitors of SARS-CoV-2: DFT, QSAR, molecular docking, molecular dynamics simulation, and pharmacokinetic and toxicity studies. J King Saud Univ Sci. 2021; 33(8):101637. PMC: 8496942. DOI: 10.1016/j.jksus.2021.101637. View

17.

Naik S, Deora N, Kumar Pal S, Ahmed M, Alqahtani A, Kumar Shukla P . Purification, biochemical characterization, and DPP-IV and α-amylase inhibitory activity of Berberine from Cardiospermum halicacabum. J Mol Recognit. 2022; 35(11):e2983. DOI: 10.1002/jmr.2983. View

18.

DeFronzo R, Ferrannini E, Groop L, Henry R, Herman W, Holst J . Type 2 diabetes mellitus. Nat Rev Dis Primers. 2016; 1:15019. DOI: 10.1038/nrdp.2015.19. View