In vitro α-amylase and α-glucosidase inhibition study of dihydropyrimidinones synthesized via one-pot Biginelli reaction in the presence of a green catalyst

Kamat, Vinuta; Barretto, Delicia A.; Poojary, Boja; Kumar, Amit; Patil, Veerabhadragouda B.; Hamzad, Shanavaz

doi:10.1016/j.bioorg.2023.107085

Bioorganic Chemistry

2024

DOI: 10.1016/j.bioorg.2023.107085

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In vitro α-amylase and α-glucosidase inhibition study of dihydropyrimidinones synthesized via one-pot Biginelli reaction in the presence of a green catalyst

Vinuta Kamat,

Delicia A. Barretto,

Boja Poojary

et al.

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2024

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Cited by 3 publications

References 28 publications

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Synthesis, Binding and Docking Studies of Indole‐1,3,4‐Thiadiazole Derivatives As Potent Α‐Amylase and Lox Inhibitors

Doddagaddavalli,

Katrahalli,

Joshi

et al. 2024

ChemistrySelect

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Series of indole‐1,3,4‐thiadiazole compounds (IT 1–7) were synthesized and characterized by FT‐IR, 1H NMR, 13C NMR and ESI‐MS spectral data. Further, the compounds (IT 1–7) were screened for antidiabetic, antioxidant and anti‐inflammatory activities. Most of these compounds exhibited moderate to good antidiabetic, antioxidant and anti‐inflammatory activities against α‐amylase enzyme, ABTS and lipoxygenase enzyme, respectively. Among these, IT‐1 displayed the better activity compared to that of standard drugs. The mechanism of binding of IT‐1, IT‐5 and IT‐6 with a transporter protein, human serum albumin was investigated by fluorescence spectroscopic and circular dichroism studies. These compounds quenched the intrinsic fluorescence intensity of HSA and moderate binding was evident from the values of binding constants which are in the order of 105 M−1. The molecular docking studies of the compounds were performed against human pancreatic alpha‐amylase in complex with montbretin A (PDB ID: 4W93). The studied compounds interacted with amino acid residues (ASP197, GLU240 and TYR151) which were similar to that of the reference drug, acarbose. The ADME properties of designed compounds were studied using SwissADME software. All the compounds obeyed Lipinski's rule of five. All the compounds showed low or non‐toxicity towards different toxicity classes as analyzed using ProTox‐II online tool.

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Synthesis, Binding and Docking Studies of Indole‐1,3,4‐Thiadiazole Derivatives As Potent Α‐Amylase and Lox Inhibitors

Doddagaddavalli,

Katrahalli,

Joshi

et al. 2024

ChemistrySelect

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show abstract

Synthesis, crystal structures and properties of three sodium coordination polymers based on bridging polyoxometalate ligands

Morajkar,

Barretto,

Kundaikar

2024

Inorganica Chimica Acta

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Investigating the Potential Pharmacological Applications of 5-Hydroxy-2 (hydroxymethyl)-4H pyran-4 one through Electronic Characterization and MM-GBSA Studies for Oxidative Stress and Tyrosinase Inhibition: A Quantum Chemical Approach

Kubaib,

Afroze,

Predhanekar

2024

Turkish Computational and Theoretical Chemistry

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The study thoroughly examines the possible applications of 5 Hydroxy – 2 (hydroxymethyl) – 4 H pyran – 4 one. Through Quantum chemical analysis, the research rigorously evaluates the compound's properties, including its optoelectronics, geometrical structure, and intermolecular interactions. The geometrical structure parameters were optimized using a 6–311++G(d,p) basis set in the DFT/B3LYP method, and the resulting geometrical factors were then scaled to calculate probable vibrational wavenumbers. The Mulliken charges and MEP map were used to locate electrophilic, nucleophilic regions, and chemical reactivity was described using FMOs and Fukui function assessments. The multiwfn was employed to investigate topological analysis (surface distance projection and Hirshfeld maps). The UV-visible spectrum was used to estimate the absorption of maximum wavelengths, which was then correlated with the TD-DFT, DOS, and band structure investigations. The study also calculated parameters, including Total Energies, ZPE, Entropy, Dipole moment, and Heat Capacity for monomeric and dimeric units. Pharmacokinetics were used to determine the biological characteristics of the compound. The MM-GBSA simulation was performed, and the results suggest that this compound has the potential to be an enhancing anti-oxidant protection agent due to its high binding affinity and intermolecular interactions. These findings are crucial in developing therapeutic agents with pharmacological effects and potential toxicities.

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In vitro α-amylase and α-glucosidase inhibition study of dihydropyrimidinones synthesized via one-pot Biginelli reaction in the presence of a green catalyst

Cited by 3 publications

References 28 publications

Synthesis, Binding and Docking Studies of Indole‐1,3,4‐Thiadiazole Derivatives As Potent Α‐Amylase and Lox Inhibitors

Synthesis, Binding and Docking Studies of Indole‐1,3,4‐Thiadiazole Derivatives As Potent Α‐Amylase and Lox Inhibitors

Synthesis, crystal structures and properties of three sodium coordination polymers based on bridging polyoxometalate ligands

Investigating the Potential Pharmacological Applications of 5-Hydroxy-2 (hydroxymethyl)-4H pyran-4 one through Electronic Characterization and MM-GBSA Studies for Oxidative Stress and Tyrosinase Inhibition: A Quantum Chemical Approach

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