In silico study of novel alpha tocopheroids as effective inhibitors of aldo-keto reductase 1c3 (AKR1C3) enzyme DOI

Tanmayee Basu,

Atul Kumar Upadhyay

Journal of Biomolecular Structure and Dynamics, Journal Year: 2023, Volume and Issue: 42(15), P. 7715 - 7729

Published: Aug. 3, 2023

AbstractAldo-keto reductase 1C3 (AKR1C3) is a monomeric enzyme expressed in steroidogenic tissues such as the testis, prostate, uterus, and breast. Overexpression of this AKR1C3 associated with vast cancers breast, colon, colorectal, endometrial, acute myeloid leukaemia. Regarding treatment castration-resistant prostate cancer, breast leukaemia, inhibitors may offer clear advantages over currently available therapies. Thus, discovering novel specific promising way to obstruct drug resistance cancer. Derivatives alpha-tocopherol alpha-tocopheroids were selected possible therapeutics act inhibitors. The precise targets several ligands determined using computational screening methods. molecular structure its used foundation for silico predictions, modelling, dynamic simulations. Compounds based on their biological properties filtered according ADMET drug-likeness properties. Additionally, simulations all-atom dynamics cleared compounds revealed stability simulated trajectories 100 ns. When seen collectively, alpha-tocospiro A be considered prospective creating anticancer therapies.Communicated by Ramaswamy H. SarmaKeywords: Aldo-keto 1C3Lipinski's rule fiveADMET propertiesdrug discoverymolecular dockingmolecular Disclosure statementThe author declares no competing interest.Additional informationFundingThe author(s) reported there funding work featured article.

Language: Английский

Integrated computational modeling and in-silico validation of flavonoids-Alliuocide G and Alliuocide A as therapeutic agents for their multi-target potential: Combination of molecular docking, MM-GBSA, ADMET and DFT analysis DOI
Nusrat Shafiq,

Misha Arshad,

Awais Ali

et al.

South African Journal of Botany, Journal Year: 2024, Volume and Issue: 169, P. 276 - 300

Published: April 28, 2024

Language: Английский

Citations

12
LC–MS profiling, in vitro and in silico C-ABL kinase inhibitory approach to identify potential anticancer agents from Dalbergia sissoo leaves DOI Creative Commons
Hem N. Naik, Dilip C. Kanjariya, Shahnaz Parveen

et al.

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Jan. 2, 2024

Abstract Belonging to the Fabaceae family, Dalbergia sissoo , a versatile plant, has gained prominence for its potent medicinal attributes, especially antipyretic, anti-inflammatory, and cardioprotective properties, as well use of leaf juice in cancer treatment. Despite these recognized applications by natives tribals, comprehensive insight into biological activities chemical composition remains limited. This study aimed explore cytotoxic potential sequentially extracted extracts from using various solvents, aiming unveil array phytochemicals through LC–MS profiling. Among evaluated, extract employing methanol:water extracting media (HN-2) appeared with most remarkable results both phytochemical diversity activity. Furthermore, vitro HN-2's anticancer efficacy were confirmed silico molecular docking dynamics simulation. These analyses demonstrated ability inhibit C-ABL kinase within leukemia K562 cells, directing that leaves serve bioactive agent reservoir. Consequently, this suggests plant is source compounds can be used precursor developing new inhibitors, mainly targeting leukemia.

Language: Английский

Citations

8
Discovery of novel 6-(piperidin-1-ylsulfonyl)-2H-chromenes targeting α-glucosidase, α-amylase, and PPAR-γ: Design, synthesis, virtual screening, and anti-diabetic activity for type 2 diabetes mellitus DOI
Hamdy Khamees Thabet,

Moustafa S. Abusaif,

Mohd Imran

et al.

Computational Biology and Chemistry, Journal Year: 2024, Volume and Issue: 111, P. 108097 - 108097

Published: May 17, 2024

Language: Английский

Citations

7
Synthesis, Molecular Docking, Molecular Dynamic Simulation Studies, and Antitubercular Activity Evaluation of Substituted Benzimidazole Derivatives DOI Creative Commons
Shankar Thapa, Mahalakshmi Suresha Biradar, Shachindra L. Nargund

et al.

Advances in Pharmacological and Pharmaceutical Sciences, Journal Year: 2024, Volume and Issue: 2024, P. 1 - 14

Published: March 28, 2024

Tuberculosis, also known as TB, is a widespread bacterial infection that remains significant global health issue. This study focuses on conducting thorough investigation into the synthesis, evaluation of anti-Tb activity, molecular docking, and dynamic simulation substituted benzimidazole derivatives. A series twelve derivatives (

Language: Английский

Citations

5
An insight on medicinal attributes of 1,2,3‐ and 1,2,4‐triazole derivatives as alpha-amylase and alpha-glucosidase inhibitors DOI
Anushka Sharma,

Rahul Dubey,

Ritu Bhupal

et al.

Molecular Diversity, Journal Year: 2023, Volume and Issue: unknown

Published: Sept. 21, 2023

Language: Английский

Citations

11
Synthesis of Novel Substituted 4-[1-(1-Phenyl-1H-[1,2,3]triazol-4-yl-methyl)-1H-benzimidazol-2-yl]piperidine-1-carboxylic Acids tert-Butyl Esters. Evaluation of Cytotoxic and Antimicrobial Activity DOI

P. Naresh,

Y. Hemasri,

P. Limbadri

et al.

Russian Journal of General Chemistry, Journal Year: 2025, Volume and Issue: 95(3), P. 538 - 547

Published: March 1, 2025

Language: Английский

Citations

0
Design, Synthesis, and Antimicrobial Evaluation of Novel 5-Chloropyridine Oxalamide Conjugates as In Vitro and In Silico Inhibitors of E. coli DNA Gyrase and C. albicans Sterol 14α-Demethylase (CYP51) DOI
Dilip C. Kanjariya, Hem N. Naik, Meet J. Sherashiya

et al.

Russian Journal of Bioorganic Chemistry, Journal Year: 2025, Volume and Issue: 51(2), P. 827 - 849

Published: April 1, 2025

Language: Английский

Citations

0
Novel 2-aminothiazole derivatives incorporating 9-alkyl purine moiety: design, synthesis, crystal structure, and bioactivity evaluation DOI
Song Bai,

Suran Wan,

Li Miao

et al.

Molecular Diversity, Journal Year: 2025, Volume and Issue: unknown

Published: April 12, 2025

Language: Английский

Citations

0
Microwave-assisted Click Synthesis, Characterisation, and In silico Studies of novel 2H-chromene-1,2,3-triazolyl glycoconjugates as Potent Anticancer and Antibacterial agents DOI
Bhabani Shankar Panda, Mohammed Ansar Ahemad,

Suhasini Mohapatra

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1318, P. 139323 - 139323

Published: July 17, 2024

Language: Английский

Citations

3
Design and synthesis of new coumarin-1,2,3-triazole hybrids as new antidiabetic agents: In vitro α-amylase, α-glucosidase inhibition, anti-inflammatory, and docking study DOI Open Access
Vinayaka Chandrappa Barangi, Lokesh Anand Shastri,

K. C. Prakasha

et al.

European Journal of Chemistry, Journal Year: 2024, Volume and Issue: 15(3), P. 205 - 219

Published: Sept. 30, 2024

The current study focuses on the synthesis of coumarin-triazole hybrids (7i-t) starting from 4-hydroxy benzaldehyde or 4-hydroxyacetophenone (1a-b) and propargyl bromide. On other hand, coumarin derivatives (5c-h) were prepared by Pechmann cyclization treated with sodium azide to give corresponding 3-azido methyl coumarins (6c-h). Finally, 1,3-dipolar cycloaddition between compounds 6c-h terminal alkyne 2a-b produces utilizing click chemistry approaches that are high yielding, wide in scope simple perform. structural proofs newly synthesized proved various spectroscopic techniques, including IR, 1H NMR, 13C LC-MS. new triazole explored for their antihyperglycemic potential therefore evaluated α-glucosidase α-amylase inhibitory activities along anti-inflammatory. results suggest among series, compound 7l showed excellent activity an IC50 value 0.67±0.014 mg/mL 0.72±0.012 α-amylase, while 7o promising anti-inflammatory 0.54±0.003 mg/mL. To support above findings, molecular docking studies performed, which confirmed interaction molecules 7i-t effective binding energy -9.0 -10.6 kcal/mol at active site enzyme human pancreatic (PDB ID: 1B2Y). Therefore, these scaffolds have function as lead candidates antidiabetic activities.

Language: Английский

Citations

3