Comprehensive Insights into Medicinal Research on Imidazole-Based Supramolecular Complexes

Pharmaceutics, Год журнала: 2023, Номер 15(5), С. 1348 - 1348

Опубликована: Апрель 27, 2023

The electron-rich five-membered aromatic aza-heterocyclic imidazole, which contains two nitrogen atoms, is an important functional fragment widely present in a large number of biomolecules and medicinal drugs; its unique structure beneficial to easily bind with various inorganic or organic ions molecules through noncovalent interactions form variety supramolecular complexes broad potential, being paid increasing amount attention regarding more contributions imidazole-based for possible application. This work gives systematical comprehensive insights into research on complexes, including anticancer, antibacterial, antifungal, antiparasitic, antidiabetic, antihypertensive, anti-inflammatory aspects as well ion receptors, imaging agents, pathologic probes. new trend the foreseeable near future toward chemistry also prospected. It hoped that this provides help rational design drug agents effective diagnostic pathological

Язык: Английский

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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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Novel 2-aminothiazole derivatives incorporating 9-alkyl purine moiety: design, synthesis, crystal structure, and bioactivity evaluation

Molecular Diversity, Год журнала: 2025, Номер unknown

Опубликована: Апрель 12, 2025

Язык: Английский

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A review on computational studies and bioinformatics analysis of potential drugs against monkeypox virus

Journal of Biomolecular Structure and Dynamics, Год журнала: 2023, Номер 42(12), С. 6091 - 6107

Опубликована: Июль 4, 2023

Monkeypox, a viral disease that is caused by monkeypox virus and occurs mainly in central western Africa. However, recently it spreading worldwide took the focus of scientific world towards it. Therefore, we made an attempt to cluster all related information may make easy for researchers get easily carry out their research smoothly find prophylaxis against this emerging virus. There are very few researches found available on monkeypox. Almost studies were focused smallpox recommended vaccines therapeutics originally developed Though these emergency cases, they not fully effective specific For this, here also help bioinformatics tools screen potential drug candidates growing burden. Some antiviral plant metabolites, inhibitors drugs scrutinized can block essential survival proteins All compounds Amentoflavone, Pseudohypericin, Adefovirdipiboxil, Fialuridin, Novobiocin Ofloxacin showed elite binding efficiency with suitable ADME properties Amentoflavone Pseudohypericin stability MD simulation study indicating potency as probable virus.Communicated Ramaswamy H. Sarma

Язык: Английский

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Illicium verum L. (Star Anise) Essential Oil: GC/MS Profile, Molecular Docking Study, In Silico ADME Profiling, Quorum Sensing, and Biofilm-Inhibiting Effect on Foodborne Bacteria

Molecules, Год журнала: 2023, Номер 28(23), С. 7691 - 7691

Опубликована: Ноя. 21, 2023

Illicium verum, or star anise, has many uses ranging from culinary to religious. It been used in the food industry since ancient times. The main purpose of this study was determine chemical composition, antibacterial, antibiofilm, and anti-quorum sensing activities essential oil (EO) obtained via hydro-distillation aerial parts verum. Twenty-four components were identified representing 92.55% analyzed oil. (E)-anethole (83.68%), limonene (3.19%), α-pinene (0.71%) constituents I. verum EO. results show that EO effective against eight bacterial strains different degrees. Concerning antibiofilm activity, trans-anethole more biofilm formation than when tested using sub-inhibitory concentrations. anti-swarming activity P. aeruginosa PAO1 revealed possesses potent inhibitory effects on swarming behavior compared trans-anethole, with percentage reaching 38% at a concentration 100 µg/mL. ADME profiling phytocompounds confirmed their important pharmacokinetic drug-likeness properties. silico molecular docking approach high binding score between compounds known target enzymes involved antibacterial (QS) activities. Overall, suggest be potentially good antimicrobial agent prevent contamination foodborne pathogenic bacteria.

Язык: Английский

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Synthesis, DFT Calculations, In Silico Studies, and Antimicrobial Evaluation of Benzimidazole-Thiadiazole Derivatives

ACS Omega, Год журнала: 2024, Номер 9(16), С. 18469 - 18479

Опубликована: Апрель 9, 2024

In this study, a series of new benzimidazole-thiadiazole hybrids were synthesized, and the synthesized compounds screened for their antimicrobial activities against eight species pathogenic bacteria three fungal species. Azithromycin, voriconazole, fluconazole used as reference drugs in mtt assay. Among them, 5f 5h showed potent antifungal activity C. albicans with MIC 3.90 μg/mL. Further, results assay 5a, 5b, 5f, proved to be E. faecalis (ATCC 2942) on basis an acceptable value The cytotoxic effects that are effective result healthy mouse fibroblast cells (L929) evaluated. According HOMO–LUMO analysis, compound (with lower ΔE = 3.417 eV) is chemically more reactive than other molecules, which compatible highest antibacterial results. A molecular docking study was performed understand binding modes within sterol 14-α demethylase active site interpret promising inhibitory activities. Molecular dynamics (MD) simulations most found quite stable (5TZ1) protein.

Язык: Английский

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Schiff's base transformation: Enhancing biological activity of xanthan gum by grafting with acrylonitrile

International Journal of Biological Macromolecules, Год журнала: 2025, Номер unknown, С. 142354 - 142354

Опубликована: Март 1, 2025

Язык: Английский

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Design, Synthesis, and Antimicrobial Evaluation of Novel 5-Chloropyridine Oxalamide Conjugates as In Vitro and In Silico Inhibitors of E. coli DNA Gyrase and C. albicans Sterol 14α-Demethylase (CYP51)

Russian Journal of Bioorganic Chemistry, Год журнала: 2025, Номер 51(2), С. 827 - 849

Опубликована: Апрель 1, 2025

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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