Design and synthesis of novel 1,2,3-triazole linked hybrids: Molecular docking, MD simulation, and their antidiabetic efficacy as α-Amylase inhibitors

Journal of Molecular Structure, Год журнала: 2023, Номер 1285, С. 135493 - 135493

Опубликована: Апрель 1, 2023

Язык: Английский

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GC/MS Profiling, Antibacterial, Anti-Quorum Sensing, and Antibiofilm Properties of Anethum graveolens L. Essential Oil: Molecular Docking Study and In-Silico ADME Profiling

Plants, Год журнала: 2023, Номер 12(10), С. 1997 - 1997

Опубликована: Май 16, 2023

Anethum graveolens L. has been known as an aromatic, medicinal, and culinary herb since ancient times. The main purpose of this study was to determine the chemical composition, antibacterial, antibiofilm, anti-quorum sensing activities essential oil (EO) obtained by hydro-distillation aerial parts. Twelve components were identified, representing 92.55% analyzed oil. Limonene (48.05%), carvone (37.94%), cis-dihydrocarvone (3.5%), trans-carvone (1.07%) identified constituents. Results showed that EO effective against eight bacterial strains at different degrees. Concerning antibiofilm activity, limonene more biofilm formation than when tested using sub-inhibitory concentrations. results anti-swarming activity P. aeruginosa PAO1 revealed A. induced potent inhibitory effects in swarming behavior strain compared limonene, with a percentage reaching 33.33% concentration 100 µg/mL. ADME profiling phytocompounds confirms their important pharmacokinetic drug-like properties. in-silico molecular docking approaches reveals high binding score between compounds target enzymes involved antibacterial (QS) activities. Overall, highlight possible use prevent food contamination foodborne pathogenic bacteria.

Язык: Английский

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Cs2CO3-promoted one-pot synthesis of novel tetrahydrobenzofuran-4(2H)-ones: In vitro antimicrobial, antimalarial activity and in silico docking study

Results in Chemistry, Год журнала: 2024, Номер 7, С. 101304 - 101304

Опубликована: Янв. 1, 2024

A diverse set of tetrahydrobenzofuran-4(2H)-one derivative 4(a-o) were synthesized using a one-pot treatment dimedone, 3-(1H-imidazol-1-yl)benzaldehyde, and different phenacyl bromide by utilizing cesium carbonate as cost-effective catalyst in acetonitrile under mild reaction condition. During the synthesis compounds, two carbon–carbon (C–C) bonds one carbon–oxygen (C–O) bond are formed. All compounds obtained with moderate to good yield. The underwent screening assess their antimicrobial antimalarial properties. Compounds 4 l (117 µM) 4d (145 exhibited highest potency against A. baumannii Car. Resistant P. aeruginosa comparison standard drug chloramphenicol (155 µM), respectively. Compound (234 displayed efficacy C. albicans than that drug, fluconazole (327 while 4f (1018 showed greater niger griseofulvin (1417 µM). In addition, all titled activity. Among them, (1.60 has falciparum quinine (2.71 Since compound exhibits strong antibacterial fungal action among synthetics, it shows remarkable binding affinities −8.5 kcal mol−1 −9.1

Язык: Английский

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Profiling the structural determinants of pyrrolidine derivative as gelatinases (MMP-2 and MMP-9) inhibitors using in silico approaches

Computational Biology and Chemistry, Год журнала: 2023, Номер 104, С. 107855 - 107855

Опубликована: Март 26, 2023

Язык: Английский

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Synergistic Biomedical Potential and Molecular Docking Analyses of Coumarin–Triazole Hybrids as Tyrosinase Inhibitors: Design, Synthesis, In Vitro Profiling, and In Silico Studies

Pharmaceuticals, Год журнала: 2024, Номер 17(4), С. 532 - 532

Опубликована: Апрель 20, 2024

The tyrosinase enzyme has a vital role in the browning of vegetables and fruits biosynthesis melanin. In this work, we synthesized diverse library coumarin–triazole hybrids, these compounds were characterized by using suitable analytical techniques. Our research work extends beyond synthetic effort to explore therapeutic potential compounds. We put through meticulous vitro screening against enzyme, coumarin derivatives evinced good IC50 values range 0.339 ± 0.25 µM 14.06 0.92 µM. compounds, six found be more potent than standard ascorbic acid (IC50 = 11.5 1.00), among them, 17e 17f, being most active, exhibited remarkable anti-tyrosinase potential, with μM 3.148 0.23 μM, respectively. Furthermore, an silico modeling study was carried out determine key interactions protein (PDB ID: 2Y9X) thus authenticate our experimental findings. quantitative SAR studies correlation between their activity. docking verified results, ligand showed interaction core residues tyrosinase. This not only expands field hybrid synthesis but also provides valuable insights for development novel inhibitors.

Язык: Английский

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Flavonostilbenes natural hybrids from Rhamnoneuron balansae as potential antitumors targeting ALDH1A1: molecular docking, ADMET, MM-GBSA calculations and molecular dynamics studies

Journal of Biomolecular Structure and Dynamics, Год журнала: 2023, Номер 42(6), С. 3249 - 3266

Опубликована: Июнь 1, 2023

Several studies have linked Cancer stem cells (CSCs) to cancer resistance development chemotherapy and radiotherapy. ALDH1A1 is a key enzyme that regulates the gene expression of CSCs creates an immunosuppressive tumor microenvironment. It was reported quercetin resveratrol were among inhibitors ALDH1A1. In early 2022, it new 11 flavonostilbenes (rhamnoneuronal D–N) isolated from Rhamnoneuron balansae as potential antiaging natural products. Rhamnoneuronal H (5) could be envisioned hybrid resveratrol. therefore hypothesized 5 its analogous isolates rhamnoneuronal D–G (1–4) I–N (6–11) would inhibitory activity. To this end, all subjected molecular docking, MM-GBSA, ADMET, dynamics simulations assess their leads for treatment targeting silico findings revealed has similar binding affinity, judged by active site when compared co-crystalized ligand (−64.71 kcal/mole −64.12 kcal/mole, respectively). Despite having lesser affinity than ligand, rest flavonostilbenes, except 2–4, displayed better affinities (−37.55 −58.6 kcal/mole) in comparison either (−34.44 or (−36.48 kcal/mole). Molecular dynamic showed hybrids 1, 5–11 are satisfactory stability up 100 ns. ADMET outcomes indicate these acceptable properties hence represent ideal starting point potent treatment.Communicated Ramaswamy H. Sarma

Язык: Английский

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Coumarin-Based Hybrid Compounds: A New Approach to Cancer Therapy

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142149 - 142149

Опубликована: Март 1, 2025

Язык: Английский

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Chrysin based pyrimidine-piperazine hybrids: design, synthesis, in vitro antimicrobial and in silico E. coli topoisomerase II DNA gyrase efficacy

Molecular Diversity, Год журнала: 2023, Номер 28(3), С. 1377 - 1392

Опубликована: Июнь 15, 2023

Язык: Английский

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New tetrahydroisoquinoline-4-carbonitrile derivatives as potent agents against cyclin-dependent kinases, crystal structures, and computational studies

Journal of Biomolecular Structure and Dynamics, Год журнала: 2023, Номер 42(10), С. 5053 - 5071

Опубликована: Июнь 26, 2023

The synthesis of two new hexahydroisoquinoline-4-carbonitrile derivatives (3a and 3b) is reported along with spectroscopic data their crystal structures. In compound 3a, the intramolecular O—H···O hydrogen bond constraints acetyl hydroxyl groups to be syn. crystal, inversion dimers are generated by C—H···O bonds connected into layers parallel (10–1) additional bonds. stacked Cl···S contacts 0.17 Å less than sum respective van der Waals radii. conformation 3b partially determined bond. A puckering analysis tetrahydroisoquinoline unit was performed. together C—H···π(ring) interactions form (01–1) which pack normal interactions. To understand binding efficiency stability title molecules, molecular docking, 100 ns dynamic simulation analyses were performed CDK5A1. rationalize structure-activity relationship(s), a DFT study at B3LYP/6-311++G** theoretical level also done. 3D Hirshfled surfaces taken investigate packings both compounds. addition, ADMET properties explored.Communicated Ramaswamy H. Sarma

Язык: Английский

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Design, synthesis, molecular docking, molecular dynamic simulation, and MMGBSA analysis of 7-O-substituted 5-hydroxy flavone derivatives

Journal of Biomolecular Structure and Dynamics, Год журнала: 2023, Номер 42(12), С. 6378 - 6392

Опубликована: Авг. 7, 2023

AbstractA series of chrysin derivatives were designed, synthesized, and evaluated for their antibacterial activity against four different bacterial strains. We have synthesized new propyl-substituted butyl-substituted chrysin-piperazine derivatives, which show marvellous inhibition E. coli S. aureus. The free hydroxyl group at the C-5 position improved therapeutic efficacy in vivo was a beneficial formulation chemotherapy. All compounds confirmed by various spectroscopic techniques such as IR, NMR, HPLC, mass spectrometry. exhibited moderate to good inhibition, structure–activity relationship (SAR) has also been illustrated. Among synthesised compounds, 4 10 most active pyogenes coli, with 12.5 g/mL MICs; additionally, compound 12 exhibits significant on both aureus stains. Based promising profile docking score 12, it selected 100 ns MD simulation post-dynamic binding energy analysis within sites TyrRS (PDB ID: 1JIJ) DNA GyrB 6YD9) investigate stability molecular contacts establish how newly inhibitors fit together stable conformations.Communicated Ramaswamy H. SarmaKeywords: Flavone derivativesmolecular dockingMD simulationsynthesisand MMGBSA AcknowledgmentThis research supported Sardar Vallabhbhai National Institute Technology. Authors would like thank Mahrshee laboratory, Darshan health care Jaydev chemical gifting piperazine derivatives. are thankful Micro laboratory Nirma university compounds.Disclosure statementNo potential conflict interest reported author(s).Additional informationFundingThe author(s) there is no funding associated work featured this article.

Язык: Английский

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