Alpha-Amylase Inhibitory Effect and Docking Studies of Some New Curcumin-Triazole Derivatives

Objective: This study is aimed to evaluate the anti-diabetic effect of sequentially extracted (hexane, dichloromethane, ethyl acetate, and ethanol) Myristica fragrans houtt (mace) through in vitro and in silico studies. Methods: The in vitro anti-diabetic effect of the sequentially extracted plant were evaluated for its alpha-amylase inhibitory activity and the potential binding was studied by in silico studies using Schrödinger Maestro.Results: All extracts showed dose dependent alpha-amylase inhibitory effect. At concentration 500 µg/ml, all the extracts showed more than 60% inhibition of the alpha-amylase enzyme and the highest inhibition (81.30%) at 500 µg/ml was observed in DCM extract of mace. Potential compounds were identified by in silico molecular docking studies of alpha-amylase with phytocomponents from DCM extract. Among the top three compounds from virtual screening, induced fit docking studies revealed 2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane possessed better binding affinity when compared with the drug metformin. Conclusion: The obtained in vitro and in silico results suggest that all extracts of Myristica fragrans can be used successfully for the management of diabetes mellitus.Keywords: Myristica fragrans, Mace, Sequential extraction, Alpha-amylase, Molecular docking.

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Molecular Properties Prediction, Docking Studies, and Antimicrobial Screening of 1,3,4-Thiadiazole and s-Triazole Derivatives

Current Computer - Aided Drug Design ◽

10.2174/15734099113096660033 ◽

2014 ◽

Vol 10 (1) ◽

pp. 3-14 ◽

Cited By ~ 2

Author(s):

Agata Siwek ◽

Tomasz Plech ◽

Joanna Stefanska ◽

Pawel Staczek ◽

Aleksandra Strzelczyk

Keyword(s):

Docking Studies ◽

Molecular Properties ◽

Antimicrobial Screening ◽

Triazole Derivatives ◽

Molecular Properties Prediction

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Synthesis, antimicrobial activities, docking studies and computational calculations of new bis-1,4-phenylene -1H-1,2,3-triazole derivatives utilized ultrasonic energy

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1875051 ◽

2021 ◽

pp. 1-18

Author(s):

Sahar Soror ◽

Asmaa M. Fahim ◽

Samia Elabbady ◽

Ekhlass Nassar ◽

Asmaa Aboelnaga

Keyword(s):

Antimicrobial Activities ◽

Docking Studies ◽

Ultrasonic Energy ◽

Triazole Derivatives ◽

Computational Calculations

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Synthesis, in vitro evaluation, and molecular docking studies of novel hydrazineylideneindolinone linked to phenoxymethyl-1,2,3-triazole derivatives as potential α-glucosidase inhibitors

Bioorganic Chemistry ◽

10.1016/j.bioorg.2021.104869 ◽

2021 ◽

pp. 104869

Author(s):

Diba Shareghi-Boroujeni ◽

Aida Iraji ◽

Somayeh Mojtabavi ◽

Mohammad Ali Faramarzi ◽

Tahmineh Akbarzadeh ◽

...

Keyword(s):

Molecular Docking ◽

Docking Studies ◽

In Vitro Evaluation ◽

Triazole Derivatives ◽

Molecular Docking Studies ◽

Glucosidase Inhibitors

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(Phenylamino)pyrimidine-1,2,3-triazole derivatives as analogs of imatinib: searching for novel compounds against chronic myeloid leukemia

Beilstein Journal of Organic Chemistry ◽

10.3762/bjoc.17.144 ◽

2021 ◽

Vol 17 ◽

pp. 2260-2269

Author(s):

Luiz Claudio Ferreira Pimentel ◽

Lucas Villas Boas Hoelz ◽

Henayle Fernandes Canzian ◽

Frederico Silva Castelo Branco ◽

Andressa Paula de Oliveira ◽

...

Keyword(s):

Chronic Myeloid Leukemia ◽

Tyrosine Kinase ◽

Myeloid Leukemia ◽

Kinase Inhibitors ◽

Competitive Inhibition ◽

Leukemia Cell ◽

Docking Studies ◽

Leukemia Cell Line ◽

Inhibition Mechanism ◽

Triazole Derivatives

The enzyme tyrosine kinase BCR-Abl-1 is the main molecular target in the treatment of chronic myeloid leukemia and can be competitively inhibited by tyrosine kinase inhibitors such as imatinib. New potential competitive inhibitors were synthesized using the (phenylamino)pyrimidine-pyridine (PAPP) group as a pharmacophoric fragment, and these compounds were biologically evaluated. The synthesis of twelve new compounds was performed in three steps and assisted by microwave irradiation in a 1,3-dipolar cycloaddition to obtain 1,2,3-triazole derivatives substituted on carbon C-4 of the triazole nucleus. All compounds were evaluated for their inhibitory activities against a chronic myeloid leukemia cell line (K562) that expresses the enzyme tyrosine kinase BCR-Abl-1 and against healthy cells (WSS-1) to observe their selectivity. Three compounds showed promising results, with IC50 values between 1.0 and 7.3 μM, and were subjected to molecular docking studies. The results suggest that such compounds can interact at the same binding site as imatinib, probably sharing a competitive inhibition mechanism. One compound showed the greatest interaction affinity for BCR-Abl-1 in the docking studies.

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IN SILICO CHARACTERIZATION, MOLECULAR DOCKING, AND IN VITRO EVALUATION OF TRIAZOLE DERIVATIVES AS POTENTIAL ANTICANCER AGENTS

Asian Journal of Pharmaceutical and Clinical Research ◽

10.22159/ajpcr.2021.v14i2.40053 ◽

2021 ◽

pp. 22-28

Author(s):

HARSHITHA T ◽

VINAY KUMAR T ◽

VINEETHA T

Keyword(s):

Molecular Docking ◽

Anticancer Activity ◽

Anticancer Agents ◽

In Silico ◽

Docking Studies ◽

Pharmacokinetic Parameters ◽

Pancreatic Cell ◽

Triazole Derivatives ◽

Wet Lab

Objective: The objective of the study was to perform in silico molecular docking and in vitro anticancer studies of proposed 1,2,4-triazole derivatives for the determination of their anticancer activity. Methods: A series of 10 triazole compounds with different substituents were drawn in ACD Lab ChemSketch software. Molecular and biological properties were identified using Molinspiration software. The compounds that obeyed Lipinski rule of five are subjected for pharmacokinetic parameters prediction and docking analysis. SwissDock ADME software is used for the prediction of absorption, distribution, metabolism, and elimination. Then, the compounds are docked with target enzymes in Chimera software 1.14 version. The molecular docking studies revealed favorable molecular interactions and binding energies. The compounds that showed good docking results were synthesized through wet lab synthesis and further preceded for in vitro anticancer studies. Results: Three compounds are selected for wet lab synthesis due to their good docking results compared to other compounds. The synthesized compounds are subjected to different in vitro anticancer studies and found to be having potential anticancer activity. Conclusion: The pharmacokinetic and docking studies conclude that the triazole compounds have potential as anticancer agents. The in vitro anticancer studies revealed that the triazole derivatives are having high potency of anticancer activity against pancreatic cell lines.

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