Synthesis, characterization, antioxidant, in silico-based virtual screening and anti-cancer potential of substituted 2-(4-acetyl-5-methyl-1h-1,2,3-triazol-1-yl)-n-phenylacetamide derivatives DOI Open Access

Lakshmi Basavegowda,

Aiyagala M.M. Mallikarjunasawamy,

Kuruvalli Gouthami

et al.

Organic Communications, Journal Year: 2024, Volume and Issue: 4, P. 218 - 240

Published: Dec. 30, 2024

Cancer has been a widespread disease for decades in various of types decades, and the search effective treatments continues.Researchers are exploring new drugs, including natural compounds small organic molecules, their potential to combat cancer.One promising approach involves hybrid structures that combine different pharmacophore units with known biological activities.These have gained popularity due encouraging results.In this study, we synthesized several containing 1,2,3-triazole units.We confirmed these using methods like ¹H NMR, ¹³C LC-MS.We then evaluated antioxidant properties vitro anticancer activities.The results showed demonstrated having good radical scavenging activity agents activity.Notably, 3b, 3d, 3a, 3m, 3i exhibited low concentrations IC50 values (14.08±0.6,14.3±0.8,15.82±0.4,18.12±0.86and 19.7±0.88 μg/mL, respectively) when compared standard drug Cisplatin (IC50: 21.13±1.6µg/mL).Computational analysis performed ADMET evaluation Molecular docking studies revealed binding affinity cancer target proteins HIF-1α ranging from -8.1 kcal/mol -7.0 HER2 -10.0 -8.8 respectively -4.2 -3.9 kcal/mol.

Language: Английский

Exploring Mn4+ dopant concentration to differentiate selective antimicrobial activity of Mn4+/MgO nanocomposites: Insights into binding affinity DOI

R. Sreekanth,

Jayadev Pattar, Vaddi Damodara Reddy

et al.

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: unknown, P. 114336 - 114336

Published: March 1, 2025

Language: Английский

Citations

0
In silico Studies on Natural Products and Derivatives against Different Types of Cancer DOI
Alex Monteiro,

Fábia Martins da Silva,

Teresa Carolliny Moreira Lustoza Rodrigues

et al.

Current Medicinal Chemistry, Journal Year: 2023, Volume and Issue: 31(7), P. 825 - 847

Published: June 15, 2023

Abstract: According to the World Health Organization (WHO), cancer is second cause of death worldwide, responsible for almost 10 million deaths and accounting one in every six deaths. It a disease that can affect any organ or tissue with rapid progression final stage, which metastasis, spreads different regions body. Many studies have been carried out find cure cancer. Early diagnosis contributes individual achieving cure; however, are increasing considerably due late diagnosis. Thus, this bibliographical review discussed several scientific research works pointing silico analyses proposition new antineoplastic agents glioblastoma, breast, colon, prostate, lung cancer, as well some their respective molecular receptors involved docking simulations dynamics. This articles describing contribution computational techniques development drugs already existing biological activity; thus, important data were highlighted each study, such used, results obtained conclusion. Furthermore, 3D chemical structures molecules best response significant interactions between tested PDB also presented. With this, it expected help fight against creation antitumor drugs, advancement pharmaceutical industry knowledge about studied tumors.

Language: Английский

Citations

4
Vitex negundo L. leaf extract suppresses the cell cycle and promotes apoptosis in colon cancer cells DOI Creative Commons

Kuruvalli Gouthami,

L Lavanya,

Swetha Pulakuntla

et al.

Indian Journal of Biochemistry and Biophysics, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

Colon cancer has become a frequent malignancy worldwide. Vitex negundo (V. L.), is an herb used in traditional medicine to treat many kinds of diseases. This study investigated the molecular mechanism involved colon prevention using human (HCT-116) cell lines with methanolic leaf extract V. L. DPPH and NOX radical scavenging properties, cycle analyses, Annexin V-FITC/PI, MTT assay, qRT-PCR were utilized determine negundo's impact on antioxidant cytotoxicity, apoptosis HCT-116 cells. Our results revealed that exhibited strong nitric oxide properties dose-related manner. Additionally, inhibits growth way dependent both time dose. The IC50 was found be 54 μg/mL. V-FITC/PI confirmed induction. Furthermore, studies demonstrated arrest occurred during G2/M phase. essential appliance believed related CDK1, survivin cyclin B1 gene downregulation, as by qRT-PCR. In conclusion, our findings show excellent suppresses cycle, promotes apoptosis.

Language: Английский

Citations

1
Synthesis, spectroscopic characterization, DFT calculations, in silico-ADMET and molecular docking analysis of novel quinoline-substituted 5H-chromeno [2,3-b] pyridine derivatives as antibacterial agents DOI
Rajesh Kancherla,

T N Lohith,

Sushma Deshmukh

et al.

Molecular Diversity, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 23, 2024

Language: Английский

Citations

1
A Systematic Comparative Study of Morinda Tinctoria and Vitex Negundo for their Anti-Ulcerogenic Potential DOI Open Access
Suresh Chandra,

Rakesh Kumar Meel

World Journal of Environmental Biosciences, Journal Year: 2022, Volume and Issue: 11(1), P. 45 - 52

Published: Jan. 1, 2022

Since many researchers previously reported that M. tinctoria and V. negundo possess antiulcer activity thus the main objective of our study is to compare both plants. Pharmacogenetic, phytochemical, pharmacological assessments will be used identify effect negundo. By using a vacuum rotary evaporator, alcoholic extracts were prepared. The OECD criteria for acute toxicity sub-acute oral toxici

Language: Английский

Citations

4
Synthesis, characterization, antioxidant, in silico-based virtual screening and anti-cancer potential of substituted 2-(4-acetyl-5-methyl-1h-1,2,3-triazol-1-yl)-n-phenylacetamide derivatives DOI Open Access

Lakshmi Basavegowda,

Aiyagala M.M. Mallikarjunasawamy,

Kuruvalli Gouthami

et al.

Organic Communications, Journal Year: 2024, Volume and Issue: 4, P. 218 - 240

Published: Dec. 30, 2024

Cancer has been a widespread disease for decades in various of types decades, and the search effective treatments continues.Researchers are exploring new drugs, including natural compounds small organic molecules, their potential to combat cancer.One promising approach involves hybrid structures that combine different pharmacophore units with known biological activities.These have gained popularity due encouraging results.In this study, we synthesized several containing 1,2,3-triazole units.We confirmed these using methods like ¹H NMR, ¹³C LC-MS.We then evaluated antioxidant properties vitro anticancer activities.The results showed demonstrated having good radical scavenging activity agents activity.Notably, 3b, 3d, 3a, 3m, 3i exhibited low concentrations IC50 values (14.08±0.6,14.3±0.8,15.82±0.4,18.12±0.86and 19.7±0.88 μg/mL, respectively) when compared standard drug Cisplatin (IC50: 21.13±1.6µg/mL).Computational analysis performed ADMET evaluation Molecular docking studies revealed binding affinity cancer target proteins HIF-1α ranging from -8.1 kcal/mol -7.0 HER2 -10.0 -8.8 respectively -4.2 -3.9 kcal/mol.

Language: Английский

Citations

0