The evaluation of Hertia cheirifolia L . extract by GC-MS coupled with in silico study as potent inhibitors of human pancreatic lipase DOI
Hicham Bouakkaz, Neşet Neşetoğlu, Khedidja Benarous

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 12

Published: Dec. 13, 2024

Hertia cheirifolia L. leaves have a long history of traditional use in treating hemorrhoids, diarrhea, rheumatic discomfort, and stomachaches. The aerial part this plant is extracted using hexane after hydroalcoholic maceration. Analysis the crude extract by GC-MS revealed presence 34 compounds, which were further investigated silico techniques. Notably, ligularenolide demonstrated promising cytotoxicity profiles without any indication carcinogenic activity or cardiovascular risks. In contrast, other compounds exhibited moderate enzyme inhibition alongside notable levels toxicity. Interestingly, our dynamic studies highlighted stability ligularenolide-human pancreatic lipase (HPL) complex, showcasing its potential as an anti-obesity agent. Importantly, significant HPL, (Predicted biological activities 1115 PBA) compared to orlistat, confirmed PASS predictions docking results. These findings underscore natural source agents, warranting investigation into therapeutic applications.

Language: Английский

Quinazolinone-linked triazole conjugates: Synthesis, biological evaluation, and in silico studies DOI

Udhav V. Mhetre,

Amruta N. Bhagat,

Shyam V. Londhe

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141594 - 141594

Published: Jan. 1, 2025

Citations

1
Synthesis, Characterization, In Silico DFT, Molecular Docking, and Dynamics Simulation Studies of Phenylhydrazono Phenoxyquinolones for Their Hypoglycemic Efficacy DOI Creative Commons

N. Sai Lohitha,

Peruru Hemanth Kumar,

S. Sarveswari

et al.

ACS Omega, Journal Year: 2024, Volume and Issue: 9(14), P. 16384 - 16399

Published: March 28, 2024

A series of novel 24 phenylhydrazono phenoxyquinoline derivatives were synthesized with moderate to excellent yield and screened for their efficacy against the α-amylase enzyme through in silico studies. The structures characterized using spectroscopic techniques such as 1HNMR, 13CNMR, HREI-MS. Comprehensive computational studies including, drug-likeness ADMET profiling, quantum chemical calculations, molecular docking, dynamics (MD) simulation studies, performed. density functional theory study compounds indicated a favorable reactivity profile. analogues docked (PDB 6OCN) enzymes investigate binding interactions. Based on docking one was found be hit highest negative affinity α-amylase. MD stable throughout simulation.

Language: Английский

Citations

7
High-throughput computational screening for identification of potential hits against bacterial Acriflavine resistance protein B (AcrB) efflux pump DOI
Sanket Rathod, Sreenath Dey, Prafulla B. Choudhari

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 17

Published: Jan. 24, 2024

Antibiotic resistance is a pressing global health challenge, driven in part by the remarkable efflux capabilities of pump AcrB (Acriflavine Resistance Protein B) protein Gram-negative bacteria. In this study, multi-approached computational screening strategy encompassing molecular docking, silico absorption, distribution, metabolism, excretion and toxicity (ADMET) analysis, druglikeness assessment, dynamics simulations density functional theory studies was employed to identify novel hits capable acting against AcrB-mediated antibiotic resistance. Ligand library acquired from COCONUT database. Performed analyses unveiled four promising hit molecules (CNP0298667, CNP0399927, CNP0321542 CNP0269513). Notably, CNP0298667 exhibited highest negative binding affinity −11.5 kcal/mol, indicating possibility strong potential disrupt function. Importantly, all met stringent criteria demonstrated favorable ADMET profiles, underscoring their for further development. MD over 100 ns revealed that CNP0321542-4DX5 CNP0269513-4DX5 complexes formed robust stable interactions with pump. The identified represent starting point design optimization therapeutics aimed at combating

Language: Английский

Citations

4
Synthesis and in vitro evaluation of tetrahydropyridines as potential CDK2 and DprE1 inhibitors DOI
Pravin R. Kharade,

Uttam B. Chougale,

D. S. Gaikwad

et al.

Research on Chemical Intermediates, Journal Year: 2024, Volume and Issue: 50(4), P. 1777 - 1808

Published: Feb. 12, 2024

Language: Английский

Citations

4
The Emerging Landscape of Tubercular Targets: A Medicinal Chemistry Approach DOI Open Access
Baji Baba Shaik,

Kimeshni Moodley,

Safiyah Ghumran

et al.

Medicinal Research Reviews, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 6, 2025

ABSTRACT Antitubercular drug discovery progress in the last decade, especially research on biological function, target inhibition and diagnosis of tuberculosis (TB) has considerably advanced. The application target‐based techniques have become a more powerful tool for medicinal chemists developing new therapeutic strategies, such as its identification/validation targets, leads, candidates with optimized efficacy. This been further evidenced by recent approval delamanid bedaquiline treatment MDR‐TB XDR‐TB, respectively. While TB pipeline shown great development, high attrition rates must constantly replenish high‐quality leads acting through targets. review provides critical analysis approaches used to advance hit compounds into viable lead well possible influence targets development near future. Finally, we concluded present challenges that are faced development.

Language: Английский

Citations

0
Design, Synthesis, Evaluation of Antitubercular Activity and Insilco Studies of Novel 1,5‐Naphthyridin‐2(1H)‐one Pendent 1,2,3‐Triazoles DOI
Nagendra Babu Chilakala, Arnab Roy, Nitin Pal Kalia

et al.

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: 21(12)

Published: Aug. 21, 2024

Abstract A library of 1,5‐Naphthyridin‐2(1H)‐one based 1,2,3‐triazole analogues ( 11a–q ) were synthesized via series reactions such as protection, oxidation, cyclization and click chemistry. The new molecules tested for their antitubercular activity against M. tuberculosis mc 2 6230 determined the minimum inhibitory concentration (MIC) employing Rifampicin reference. 3‐cyano 4‐cyano substituted 11e 11f displayed superior with an MIC value 4.0 μg/ml. Additionally, these potent determination MBC values ATP depletion assay showed a hopeful relative luminescence. multi‐drug resistant strains viz. 8243, 8247 8259. cytotoxicity two presented no effects on normal cell. profound results proved them potential agent. Further, molecular docking studies portrayed crystal structure dihydrofolate reductase which garnered promising scores binding interactions H‐bond hydrophobic. ADME prediction revealed favorable drug‐likeness characteristics.

Language: Английский

Citations

2
The evaluation of Hertia cheirifolia L . extract by GC-MS coupled with in silico study as potent inhibitors of human pancreatic lipase DOI
Hicham Bouakkaz, Neşet Neşetoğlu, Khedidja Benarous

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 12

Published: Dec. 13, 2024

Hertia cheirifolia L. leaves have a long history of traditional use in treating hemorrhoids, diarrhea, rheumatic discomfort, and stomachaches. The aerial part this plant is extracted using hexane after hydroalcoholic maceration. Analysis the crude extract by GC-MS revealed presence 34 compounds, which were further investigated silico techniques. Notably, ligularenolide demonstrated promising cytotoxicity profiles without any indication carcinogenic activity or cardiovascular risks. In contrast, other compounds exhibited moderate enzyme inhibition alongside notable levels toxicity. Interestingly, our dynamic studies highlighted stability ligularenolide-human pancreatic lipase (HPL) complex, showcasing its potential as an anti-obesity agent. Importantly, significant HPL, (Predicted biological activities 1115 PBA) compared to orlistat, confirmed PASS predictions docking results. These findings underscore natural source agents, warranting investigation into therapeutic applications.

Language: Английский

Citations

1