Computational Investigation and Antimicrobial Activity Prediction of Potential Antiviral Drug

Journal of Molecular Structure, Год журнала: 2024, Номер 1323, С. 140711 - 140711

Опубликована: Ноя. 10, 2024

Язык: Английский

---

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

Biochemical and Biophysical Research Communications, Год журнала: 2025, Номер 749, С. 151358 - 151358

Опубликована: Янв. 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.

Язык: Английский

---

Investigating the Molecular Interactions of Two Long-Chain PFASs with Human Serum Albumin: Insights from Multispectral Analysis and Computational Methods

Biochemical and Biophysical Research Communications, Год журнала: 2025, Номер 751, С. 151356 - 151356

Опубликована: Фев. 1, 2025

Язык: Английский

---

Insights into antimicrobial potential of functionalized thiazoles: In vitro and in silico analysis

Journal of Molecular Liquids, Год журнала: 2025, Номер unknown, С. 127064 - 127064

Опубликована: Фев. 1, 2025

Язык: Английский

---

Grinding-assisted synthesis of novel arylhydrazono curcumin analogues and bis-pyrazolines as cyclin-dependent kinases (CDKs) inhibitors

Inorganic Chemistry Communications, Год журнала: 2024, Номер 169, С. 113128 - 113128

Опубликована: Сен. 6, 2024

Язык: Английский

---

DFT, Molecular Docking and Receptor Inhibition Analysis of Neuromodulatory molecule- Dopamine

Current Pharmaceutical Analysis, Год журнала: 2025, Номер unknown

Опубликована: Апрель 1, 2025

Язык: Английский

---

Structure, spectroscopy, solvation effect, and computational studies on 1,3-dimethyl-5-(m-substituted-phenylazo)-6-aminouracils

Structural Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Май 7, 2025

Язык: Английский

---

Structural and electronic properties of novel diazahomoadamantane-based hydrazones: synthesis, characterization, and DFT insights

Structural Chemistry, Год журнала: 2025, Номер unknown

Опубликована: Июнь 3, 2025

Язык: Английский

---

Synthesis, Fluorescence Properties and Comparison Studies on 2-aminophenol Derivatives: Insights from DFT, Topology, Non-covalent Interactions and Molecular Docking Studies

Journal of Fluorescence, Год журнала: 2025, Номер unknown

Опубликована: Июнь 4, 2025

Язык: Английский

---

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, Год журнала: 2024, Номер 124(21)

Опубликована: Окт. 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.

Язык: Английский

---