Design, Synthesis, Drug-Likeness, anti-Inflammatory, Antimicrobial Activity, and Molecular Docking Studies of Pyrimidine Analogs DOI
N. Jeelan Basha,

K. T. Akshay

Polycyclic aromatic compounds, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 13

Published: April 1, 2024

Grounded on medicinal significances of pyrimidines, herein we are reporting initially the design and synthesis 1-(2-benzylthiopyrimidin-4-yl)-benzimidazol-2-thioacetic acid/thioacetate 2(a, b), 1-(2-benzylthiopyrimidin-4-yl)-3,5 diaryl-2-pyrazoline (3) 1-(2-benzylthiopyrimidin-4-yl)-3,5-dimethylpyrazole (4). In silico screening such as molecular docking studies these compounds with inflammation-causing enzyme cyclooxagenase-2 (COX-2) suggests that only 2a has shown a strong affinity for COX-2 (−9.0 kcal/mol) forms three hydrogen bonds active amino acid residues in comparison standard anti-inflammatory drugs celecoxib (-8.8 indomethacin (-7.7 kcal/mol). However, vitro, activity reveals IC50 compound was 3.5 μM compared to 0.65 μM. Also, displayed comparable antibacterial drug gentamycin against E. coli MIC 6.5 Furthermore, drug-likeness potent studied using Swiss ADME Mol inspiration software. All showed optimum without violating Lipinski's rule five. With our best observation based comparative SAR analogs indomethacin, conclude could develop therapeutically agent.

Language: Английский

Anti-angiogenic and anti-oxidant effects of 2-NTI indole derivative vs. suramin in ex vivo, in vivo, and in vitro studies DOI

Bayan Jamal Khaleel,

H. Salman, Haitham Mahmood Kadhim

et al.

Cytotechnology, Journal Year: 2025, Volume and Issue: 77(1)

Published: Jan. 7, 2025

Language: Английский

Citations

9

Spectroscopic, theoretical and computational investigations of novel benzo[b]thiophene based ligand and its M(II) complexes: As high portentous antimicrobial and antioxidant agents DOI

Nagesh Gunavanthrao Yernale,

Basavarajaiah Suliphuldevara Mathada,

Swami Shivprasad

et al.

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, Journal Year: 2023, Volume and Issue: 302, P. 123114 - 123114

Published: July 8, 2023

Language: Английский

Citations

29

Exploration of Indolo[3,2c]isoquinoline derived triazoles as potential antimicrobial and DNA cleavage agents: Synthesis, DFT calculations, and molecular modeling studies DOI

Suliphuldevarada Mathada Basavarajaiah,

Jaishree Badiger,

Nagesh Gunavanthrao Yernale

et al.

Bioorganic Chemistry, Journal Year: 2023, Volume and Issue: 137, P. 106598 - 106598

Published: May 9, 2023

Language: Английский

Citations

27

A Concise Review on Recent Development of Indole Derivatives for Anticancer Activities DOI

B. T. Sridhar,

Nagesh Gunavanthrao Yernale,

Ramesh S. Gani

et al.

Journal of the Indian Chemical Society, Journal Year: 2024, Volume and Issue: 101(10), P. 101282 - 101282

Published: July 24, 2024

Language: Английский

Citations

10

Naphtho[2,1-b]furan derived triazole-pyrimidines as highly potential InhA and Cytochrome c peroxidase inhibitors: Synthesis, DFT calculations, drug-likeness profile, molecular docking and dynamic studies DOI

D.L. Roopa,

K. Shyamsunder,

Prashantha Karunakar

et al.

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1287, P. 135685 - 135685

Published: April 29, 2023

Language: Английский

Citations

23

Synthesis, Structural Investigations, DFT Calculations, and Molecular Docking Studies of Novel 2-(Substituted-Aryloxymethyl)-5-(Pyridin-4-yl)-1, 3, 4-Oxadiazoles: Highly Potential InhA and Cytochrome c Peroxidase Inhibitors DOI

Madhura Datar,

Ramagopal Dhanwad,

Mohammad Javeed

et al.

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: 44(1), P. 473 - 487

Published: Feb. 15, 2023

We report derivatives of 2,5-disubstituted-1,3,4-oxadiazole as powerful anti-TB and antioxidant compounds. Using substituted aryloxy acetic acids (2a–f) isoniazid (3) in the presence phosphorus oxychloride, a series new 2-(substituted-aryloxymethyl)-5-(pyridin-4-yl)-1,3,4-oxadiazoles (4a–f) are synthesized. IR, 1H NMR, mass spectral data were used to physically spectroscopically describe synthesized molecules. Density Functional Theory (DFT) calculations performed at DFT/B3LYP level using 6-31 G++ (d, p) reproduce structure geometry. The non-linear visual characteristic compounds is determined by first-order hyperpolarizability calculation. To analyze charge transfer interface between structures, HOMO LUMO investigations used. vitro activity was carried out. compound 4d exhibited excellent with MIC value 3.12 µg/ml. 4b 4c showed promising concentration 10 µg/ml inhibition rates 68.36% 69.26% respectively. Furthermore, docking studies for newly molecules out Auto dock software proteins InhA (4TZK) Cytochrome c peroxidase (2X08). All strong binding affinity docked proteins.

Language: Английский

Citations

22

Novel pyrimidines as COX-2 selective inhibitors: synthesis, DFT analysis, molecular docking and dynamic simulation studies DOI

Basavarajaiah Suliphuldevara Mathada,

N. Jeelan Basha,

Mohammad Javeed

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2023, Volume and Issue: 42(4), P. 1751 - 1764

Published: April 27, 2023

Pyrimidine and its derivatives are associated with varieties of biological properties. Therefore, we herein reported the synthesis four novel pyrimidines (2, 3, 4a, b) derivatives. The structure these molecules is confirmed by spectroscopic methods such as IR, NMR, Mass analysis. electronic behavior synthesized compounds b in silico drug design 4 c, d was explained Density Functional Theory estimations at DFT/B3LYP level via 6-31 G++ (d, p) replicates geometry. All were screened for their vitro COX-1 COX-2 inhibitory activity compared to standards Celecoxib Ibuprofen. Compounds 3 4a afforded excellent activities IC50 = 5.50 5.05 μM against COX-1, 0.85 0.65 COX-2, respectively. standard drugs Ibuprofen showed 6.34 3.1 0.56 1.2 Further, high potential docking SARS-CoV-2 Omicron protease & predicted drug-likeness pyrimidine analogs using Molinspiration. protein stability, fluctuations APO–protein, protein–ligand complexes investigated through Molecular Dynamics simulations studies Desmond Maestro 11.3 lead identified.Communicated Ramaswamy H. Sarma

Language: Английский

Citations

22

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

Investigating the molecular interactions of 11-substituted-1-(4-chlorophenyl)-8H-indolo[3,2-c][1,2,4]triazolo[3,4-a]isoquinolines for Antimicrobial Potential: Synthesis, Spectral, In vitro and In silico study interpretations DOI

B. T. Sridhar,

Mohammad Javeed,

Prashantha Karunakar

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1312, P. 138617 - 138617

Published: May 12, 2024

Language: Английский

Citations

9

Analysis of skeletal diversity of multi-target directed ligands (MTDLs) targeting Alzheimer’s disease DOI Creative Commons

Uzma Azam,

Muhammad Moazzam Naseer, Christophe Rochais

et al.

European Journal of Medicinal Chemistry, Journal Year: 2025, Volume and Issue: 286, P. 117277 - 117277

Published: Jan. 18, 2025

Language: Английский

Citations

1