Exploration of Bioactives from Natural Sources Targeting Estrogen Receptor for Breast Cancer via in silico Approach: Network Pharmacology, Molecular Docking, MD Simulation and DFT Studies DOI
Asma Mokashi, Neela M. Bhatia

Chemistry Africa, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 16, 2024

Language: Английский

IN SILICO EXPLORATION OF BERBERINE AS A POTENTIAL WOUND HEALING AGENT VIA NETWORK PHARMACOLOGY, MOLECULAR DOCKING, AND MOLECULAR DYNAMICS SIMULATION DOI Open Access
Rahul Ashok Sachdeo, Chitra Khanwelkar, Amol Shete

et al.

International Journal of Applied Pharmaceutics, Journal Year: 2024, Volume and Issue: unknown, P. 188 - 194

Published: March 7, 2024

Objective: Wound healing remains a complex biological process crucial for tissue repair and homeostasis. Our goal in this paper is to focus on the application of advanced computational techniques explore potential naturally occurring compound berberine addressing molecular targets related wound healing. Methods: Network pharmacology, docking analysis, silico ADMET prediction, extensive 100 ns dynamics simulations was performed gain holistic understanding therapeutic against involved This study predicted drug-likeness scores, side effects, profiles, carcinogenicity, MolLogP, volume polar surface area berberine. Results: Findings revealed that displayed remarkable binding affinity epidermal growth factor receptor (EGFR), with energy of-8.14 kcal/mol, surpassing crystal ligand's of-7.15 kcal/mol. indicates strong modulating EGFR-related pathways critical The culmination investigation simulation, which demonstrated consistent stability over time, reinforcing as agent. Conclusion: integration gene expression enrichment studies, network docking, unveiled mechanisms underlying efficacy potent wound-healing

Language: Английский

Citations

12
Unraveling the secrets: Evolution of resistance mediated by membrane proteins DOI Creative Commons
Xue Yang, Min Li,

Zi-Chang Jia

et al.

Drug Resistance Updates, Journal Year: 2024, Volume and Issue: 77, P. 101140 - 101140

Published: Aug. 16, 2024

Membrane protein-mediated resistance is a multidisciplinary challenge that spans fields such as medicine, agriculture, and environmental science. Understanding its complexity devising innovative strategies are crucial for treating diseases like cancer managing resistant pests in agriculture. This paper explores the dual nature of mechanisms across different organisms: On one hand, animals, bacteria, fungi, plants, insects exhibit convergent evolution, leading to development similar mechanisms. other influenced by diverse pressures structural differences among organisms, they also demonstrate divergent characteristics. prevalent insects, reflecting their shared survival evolved through evolution address challenges. However, variations ecological environments biological characteristics result differing responses resistance. Therefore, examining these not only enhances our understanding adaptive but provides theoretical support insights addressing drug advancing pharmaceutical development.

Language: Английский

Citations

10
Exploring binding potential of two new indole alkaloids from Nauclea officinalis against third and fourth generation EGFR: druglikeness, in silico ADMET, docking, DFT, molecular dynamics simulation, and MMGBSA study DOI
Sanket Rathod, Sonali Shinde, Prafulla B. Choudhari

et al.

Natural Product Research, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 8

Published: Jan. 11, 2024

This study investigates the anti-cancer potential of recently discovered indole alkaloids from Nauclea Officinalis against third and fourth-generation EGFR mutations using computational tools. Through ADMET profiling, druglikeness prediction, docking, simulations, we assessed their pharmacokinetics, binding interactions, stability. Promising affinity were observed, particularly for (±)-19-O-butylangustoline, which demonstrated stronger both mutants. MD simulations confirmed stable with (±)-19-O-butylangustoline exhibiting highest These findings highlight these as agents, warranting further optimisation therapeutic development. informs through insights into molecular properties energetics.

Language: Английский

Citations

9
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
Design, synthesis and antitubercular assessment of 1, 2, 3-triazole incorporated thiazolylcarboxylate derivatives DOI

Rajubai D. Bakale,

Shubham M. Sulakhe,

Sanghratna L. Kasare

et al.

Bioorganic & Medicinal Chemistry Letters, Journal Year: 2023, Volume and Issue: 97, P. 129551 - 129551

Published: Nov. 17, 2023

Language: Английский

Citations

16
Novel sulphonamide-azaheterocycle conjugates and their anti-cancer, anti-inflammatory, anti-diabetic, anti-angiogenesis activity and molecular docking studies DOI Creative Commons

Pradnya Patil,

Nisha Nerlekar, Sanket Rathod

et al.

Results in Chemistry, Journal Year: 2024, Volume and Issue: 7, P. 101476 - 101476

Published: Jan. 1, 2024

The present study reports the synthesis of sulphonamide-azaheterocycle conjugates (3 a-j) and evaluates its in vitro anticancer activity against breast cancer cell line (MCF-7) liver (HepG2). compound 3g was found to be most active with IC50 values 40.54 ± 0.25 μg/ml MCF 7 55.38 0.18 HepG2 line. 3h value 36.70 0.90 54.75 0.68 as compared standard drug 5-fluorouracil (26.08 0.82 45.50 2.35 μg/ml). compounds 3 a-j showed characteristic changes, particularly nucleus, which were observed through nuclear staining fluorescent dye DAPI. has shown strong anti-inflammatory 31.17 0.23 μg/ml. Furthermore, anti-diabetic exhibited significant 34.51 1.31 33.87 1.54 acarbose. Compounds 3a, 3b, 3d, 3f, displayed a antiangiogenic effect, an score 1.34, 1.28, 1.32, 1.41, 1.41 1.45. Moreover, silico bioactivity prediction studies demonstrated interactions between putative targets. Results DFT analysis highlighted that possesses favorable electronic structure possibility having promising potential biological applications. binding affinities docking among all tested both HER2 (PDB: 3PP0) EGFR 4HJO).

Language: Английский

Citations

6
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
Design, synthesis and molecular docking study of novel quinoline–triazole molecular hybrids as anticancer agents DOI

Rajubai D. Bakale,

Amruta N. Bhagat,

Udhav V. Mhetre

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140072 - 140072

Published: Sept. 1, 2024

Language: Английский

Citations

4