In silico Molecular Docking, Molecular Dynamic Simulation and ADME Study of New (2-Methyl Benzimidazole-1-yl)-N- Derivatives with Potential Anti-proliferative Activity DOI Open Access
Mariam Saeb, Monther Faisal Mahdi,

Foad A. Al-saady

et al.

Turkish computational and theoretical chemistry/Turkish computational and theoretical chemistry :, Journal Year: 2024, Volume and Issue: 9(1), P. 115 - 128

Published: Sept. 19, 2024

ABSTRACT Although there has been great progress in the development of anticancer medications, numerous obstacles remain, including drug resistance, poor effectiveness, and excessive toxicity, which have all profoundly impacted daily lives cancer patients. Because this, finding highly selective, effective, non-toxic drugs is a major challenge current research. We present an silico evaluation new series 2-methylbenzimidazole derivatives to determine anti-proliferative effect epidermal growth factor receptor (EGFR) active sites. Our six compounds docked with EGFR crystal structure (protein data bank code: 4HJO) their binding affinity One these showed high score (75.5) two had as energy gold standard erlotinib. The molecular dynamic simulation study revealed that compound 1 good alignment according Root Mean Square Deviation (RMSD) Fluctuation (RMSF) data. After analyzing ADME virtually compounds, they achieved Lipinski's rules, other pharmacokinetic properties. Lastly, can function precursors for novel drug.

Language: Английский

Novel Anthranilic Acid Hybrids—An Alternative Weapon against Inflammatory Diseases DOI Creative Commons
Miglena Milusheva, Mina Todorova, Vera Gledacheva

et al.

Pharmaceuticals, Journal Year: 2023, Volume and Issue: 16(12), P. 1660 - 1660

Published: Nov. 29, 2023

Anti-inflammatory drugs are used to relieve pain, fever, and inflammation while protecting the cardiovascular system. However, side effects of currently available medications have limited their usage. Due these adverse effects, there is a significant need for new drugs. The current trend research has shifted towards synthesis novel anthranilic acid hybrids as anti-inflammatory agents. Phenyl- or benzyl-substituted exerted very good in preventing albumin denaturation. To confirm additional ex vivo tests were conducted. These immunohistochemical studies explicated same compounds with better potential. determine binding affinity interaction mode, well explain activities, molecular docking simulation was investigated against human serum albumin. biological evaluation completed, assessing antimicrobial activity spasmolytic effect. Based on experimental data, we can conclude that collection successfully synthesized, they be considered drug candidates-alternatives therapeutics.

Language: Английский

Citations

30
Design, synthesis, characterization, antimicrobial activity, cytotoxicity, molecular docking, and in-silico ADMET analysis of the novel cefuroxime derivatives DOI Creative Commons
Ananta Kumar Das,

Prosenjit Paul,

Mahian Parveg Pranto

et al.

European Journal of Medicinal Chemistry Reports, Journal Year: 2024, Volume and Issue: 10, P. 100129 - 100129

Published: Jan. 8, 2024

This research aims to design and synthesize novel derivatives of Cefuroxime evaluate their antibacterial effectiveness in comparison decrease resistance. Schotten Baumann's reaction synthesizes anhydride from acyl chlorides carboxylate anion. sodium was reacted with benzoyl chloride, 4-bromobenzoyl 4-nitrobenzoyl chloride make derivatives. The were characterized using spectral analysis. Antimicrobial activity, cytotoxicity, in-silico molecular docking nine different class (Penicillin Binding Proteins) PBPs, ADMET analysis assessed for the analogs. Three molecules, Cef-1, Cef-2, Cef-3, are synthesized In various organisms, outperformed antimicrobial activity. many Cef-1 has highest zone inhibition. Cef-3 inhibit Klebsiella pneumoniae better than Cef-2 Cefuroxime. greatest Cef-2-induced inhibition Salmonella Typhimurium 29.33 ± 0.47 mm. Significant susceptibility test activity observed lower inhibitory concentration (12.5 μg/ml) compared across species. Compound cytotoxicity is low, according research. consensus scores show that all bind cefuroxime. According results study, strongest correlation PBP1a, PBP2a, PBP3, PBP4, PBP6, whereas a stronger association PBP1b, PBP2b, PBP2x, PBP5. Like greater affinity PBP2x. Docking indicated drugs bound Cefuroxime, indicating superior efficacy. studies showed oral bioavailability increased by increasing lipophilicity score 0.17 cefuroxime 0.11.

Language: Английский

Citations

6
In Silico Pharmacological and Pharmacokinetic Study of Marmeline From Bael Fruit for the Treatment of Alzheimer’s Disease DOI Creative Commons
Tassanee Ongtanasup,

Onkamon Jampa,

Nattawan Suwannakul

et al.

Advances in Pharmacological and Pharmaceutical Sciences, Journal Year: 2025, Volume and Issue: 2025(1)

Published: Jan. 1, 2025

Epidemiological studies identify risk factors for Alzheimer’s disease (AD), which induces oxidative stress and inflammation. Pharmaceuticals aimed against the nuclear receptor PPAR γ , including TZDs, have been associated with considerable negative consequences in AD treatment. The bael fruit ( Aegle marmelos ) has bioactive compounds therapeutic promise. purpose of our study was to investigate pharmacological pharmacokinetic properties marmeline, a compound isolated from as potential agent AD. Specifically, we its molecular targets respect pathology, compare binding affinity important proteins (BACE1 AChE) established drugs, predict metabolism through silico liver studies, assess properties, particularly blood–brain barrier permeability, determine optimal solvent conditions extraction, gene expression patterns understand effects on Network pharmacology investigation reveals that marmeline activates brain cells via PPAR–PPRE pathway. Marmeline reduces BACE1 by higher than donepezil verubecestat, therefore, perhaps reducing amyloid‐beta generation. also increased CDK6 PDE5A, regulate cognition, amyloidogenesis, neuroinflammation. Marmeline’s cognitive advantages might result neuroinflammation control synaptic plasticity. Using acetone helps stable extraction remain most effective. These results suggest altering aggregation, tau phosphorylation, stress, could be possible natural therapy, though further vitro testing is required.

Language: Английский

Citations

0
In Silico Molecular Docking and Predictive Adme Properties, in Vitro Antioxidant Scavenging Capacities, and in Vivo Pharmacological Activities to Study the Potential of Pterocarpus Mildbraedii's Harms (Fabaceae) in Preventing Vaginal Dysbiosis and Risk Factors for Cardiovascular Disease in an Estropause Rat Model DOI
Mengue Ngadena Yolande Sandrine,

Georges Michel Bindzi,

B. Oumarou

et al.

Published: Jan. 1, 2024

Language: Английский

Citations

0
In silico Molecular Docking, Molecular Dynamic Simulation and ADME Study of New (2-Methyl Benzimidazole-1-yl)-N- Derivatives with Potential Anti-proliferative Activity DOI Open Access
Mariam Saeb, Monther Faisal Mahdi,

Foad A. Al-saady

et al.

Turkish computational and theoretical chemistry/Turkish computational and theoretical chemistry :, Journal Year: 2024, Volume and Issue: 9(1), P. 115 - 128

Published: Sept. 19, 2024

ABSTRACT Although there has been great progress in the development of anticancer medications, numerous obstacles remain, including drug resistance, poor effectiveness, and excessive toxicity, which have all profoundly impacted daily lives cancer patients. Because this, finding highly selective, effective, non-toxic drugs is a major challenge current research. We present an silico evaluation new series 2-methylbenzimidazole derivatives to determine anti-proliferative effect epidermal growth factor receptor (EGFR) active sites. Our six compounds docked with EGFR crystal structure (protein data bank code: 4HJO) their binding affinity One these showed high score (75.5) two had as energy gold standard erlotinib. The molecular dynamic simulation study revealed that compound 1 good alignment according Root Mean Square Deviation (RMSD) Fluctuation (RMSF) data. After analyzing ADME virtually compounds, they achieved Lipinski's rules, other pharmacokinetic properties. Lastly, can function precursors for novel drug.

Language: Английский

Citations

0