Synthesis, Molecular Dynamics Simulation and Antimicrobial Activity of Novel s-Triazine clubbed with three different hybrid pharmacophores

Biochemical and Biophysical Research Communications, Journal Year: 2025, Volume and Issue: 749, P. 151358 - 151358

Published: Jan. 19, 2025

To address microbial infections and combat drug resistance, we designed, synthesized, evaluated three novel s-triazine clubbed pharmacophores: 1-acetylpyrazoline (5a-e), 2-aminopyrimidine (6a-e), 1,5-benzodiazepine (7a-e). These were derived from chalcone (4a-e), showing improved pharmacological profiles. The compounds underwent characterization by FTIR, NMR, Mass Spectroscopy, their antimicrobial activities, along with structure-activity relationships (SAR), assessed using in silico vitro methods. Among the tested compounds, 5c, 5e, 6d, 7a, 7d, 7e demonstrated significant antibacterial activities MIC values between 50 62.5 μg/mL against Staphylococcus aureus, Streptococcus pyogenes, Escherichia coli, Pseudomonas aeruginosa, which indicates therapeutic potential. Similarly, 5b, 6a, 6c, 7b, 7c exhibited vigorous antifungal Candida albicans, Aspergillus niger, clavatus, indicating broad-spectrum efficacy. Moreover, antitubercular potential of was Mycobacterium tuberculosis H37Rv strain, identifying 7d as promising antimycobacterial agents. Molecular docking molecular dynamics simulation analyses indicated excellent binding energies stable complexes for 6e, selected proteins E. tuberculosis, albicans after 40 ns MD simulation. Compound 7a shows best activity, while 6c possessed properties both analyses. desirable experiment, synthesized compounds' efficacy various bacterial fungal species.

Language: Английский

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In Silico Toxicity Assessment of Organophosphates: A DFT and Molecular Docking Study on Their Interaction with Human Serum Albumin (HSA)

Published: Jan. 12, 2025

This study presents an _in silico_ analysis of the toxicity Organophosphates (OPs) through their interaction with Human Serum Albumin (HSA) protein using density functional theory (DFT) and molecular docking approaches. Organophosphates, known for widespread use as pesticides, have raised significant concerns due to potential toxicological effects. To investigate mechanisms underlying OP toxicity, we conducted DFT calculations determine electronic properties reactivity selective compounds. Molecular simulations were performed explore binding affinity, sites, conformational changes HSA upon exposure OPs. The revealed key descriptors, such HOMO-LUMO gap electrostatic potential, that indicate high OPs biological molecules. Docking results showed strong affinities between HSA, particularly at sites involved in metabolite drug transport, suggesting interference protein’s native function. was further supported by dynamics simulations, which confirmed stability OP-HSA complex over time. These findings provide critical insights into basis organophosphate emphasizing importance HSA. combined approach offers a valuable framework predicting behavior lays foundation vitro_ vivo_ studies.

Language: Английский

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Optimizing electrochemical glucose sensors through electrode material selection and parameter tuning for enhanced sensitivity in diabetes detection

Deleted Journal, Journal Year: 2025, Volume and Issue: 2(1)

Published: March 13, 2025

Language: Английский

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Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy

International Journal of Quantum Chemistry, Journal Year: 2024, Volume and Issue: 124(21)

Published: Oct. 26, 2024

ABSTRACT Breast cancer is a leading cause of cancer‐related morbidity and mortality among women globally. It arises from the abnormal proliferation cells within breast tissue can manifest in several subtypes, classified by expression hormone receptors. The main objective this work to assess effect solvent on 2‐methoxy‐4‐allylphenol's (2M4AP) quantum chemical calculations ability 2M4AP bind with proteins associated cancer. non‐toxic nature was initially validated through drug‐likeness studies it complies Lipinski's criteria. optimization structure carried out gas liquid phase DFT technique B3LYP/6‐311++G (d, p) level. Then electronic spectrum calculated TD‐DFT transition determined be n → σ *. steadiness, charge dispersal properties were assessed band energy value 5.58 eV (gas) 5.64 (liquid), exhibiting stable confirmation structure. Topological characteristics exhibited intermolecular connections along features. From simulated results, (water) very minimal both phase. Further, docking studies, highest binding score −7.3 kcal/mol progesterone receptor, confirming better react hormone‐positive Ramachandran plot confirms stability interacted amino acids ligand molecule. Thus, considered as potent candidate for treatment after clinical studies.

Language: Английский

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In SilicoToxicity Assessment of Organophosphates: A DFT and Molecular Docking Study on Their Interaction with Human Serum Albumin (HSA)

bioRxiv (Cold Spring Harbor Laboratory), Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 17, 2024

Abstract This study presents an in silico analysis of the toxicity Organophosphates (OPs) through their interaction with Human Serum Albumin (HSA) protein using density functional theory (DFT) and molecular docking approaches. Organophosphates, known for widespread use as pesticides, have raised significant concerns due to potential toxicological effects. To investigate mechanisms underlying OP toxicity, we conducted DFT calculations determine electronic properties reactivity selective compounds. Molecular simulations were performed explore binding affinity, sites, conformational changes HSA upon exposure OPs. The revealed key descriptors, such HOMO-LUMO gap electrostatic potential, that indicate high OPs biological molecules. Docking results showed strong affinities between HSA, particularly at sites involved metabolite drug transport, suggesting interference protein’s native function. was further supported by dynamics simulations, which confirmed stability OP-HSA complex over time. These findings provide critical insights into basis organophosphate emphasizing importance HSA. combined approach offers a valuable framework predicting behavior lays foundation vitro vivo studies. Graphical

Language: Английский

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Development of new sustainable pyridinium ionic liquids: From reactivity studies to mechanism-based activity predictions

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(11)

Published: Oct. 2, 2024

Language: Английский

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