COF‐SO3H‐Catalyzed Synthesis of Pyrazoline‐Pyridine Hybrids with Dual Antioxidant and Anti‐Inflammatory Activity Targeting PDE4B DOI
Nida Khan, Mohd Kamil Hussain, Mohammad Faheem Khan

et al.

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 11, 2024

Abstract This study explores new anti‐inflammatory agents by synthesizing pyrazoline‐pyridine hybrids with N‐butylsulfonated covalent organic framework (COF‐SO 3 H) as a recyclable catalyst, achieving excellent yields in just one minute. The protocol was successfully scaled up to multi‐gram scale, highlighting its robustness and efficiency, it operates without the need for column chromatography. Among synthesized hybrids, compound 5d , hybrid bearing an indole moiety, emerged potent antioxidant agent. It effectively inhibited PDE4B activation IC 50 value of 99.38 nM, adversely affecting HEK cells. Compound demonstrated dual activity significantly reducing ROS production restoring mitochondrial health LPS‐stimulated A549 cells, while also downregulating IL‐1β NF‐ĸB/p65 expression In silico studies confirmed ’s strong binding PDE4B, stable RMSD RMSF values, indicating potential effective inhibitor. exhibited favorable physicochemical properties, met drug‐likeness criteria, showed low toxicity predicted silico. These findings suggest that has significant therapeutic agent inflammatory diseases due activities.

Language: Английский

Green synthesis of zinc oxide marigold shaped clusters using Eucalyptus globulus leaf extract as robust photocatalyst for dyes degradation under sunlight DOI

Noureen Ansari,

Arif Ali, M. Shaheer Akhtar

et al.

Materials Science in Semiconductor Processing, Journal Year: 2024, Volume and Issue: 173, P. 108087 - 108087

Published: Jan. 11, 2024

Language: Английский

Citations

18
Solvent solute interaction (IEFPCM model), Michael addition-based anticancer drug synthesis, FTIR, NMR, and UV–visible investigations of spirooxindole-pyranoindole (2AIPC) − in vitro and in silico anti-cancer activity DOI
P. Manikandan, Mohit Kumar, P. Swarnamughi

et al.

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 405, P. 125064 - 125064

Published: May 19, 2024

Language: Английский

Citations

10
Novel Functionalized Spiro [Indoline-3,5′-pyrroline]-2,2′dione Derivatives: Synthesis, Characterization, Drug-Likeness, ADME, and Anticancer Potential DOI Open Access
Mohd Asif, Sahir Sultan Alvi,

Tazeen Azaz

et al.

International Journal of Molecular Sciences, Journal Year: 2023, Volume and Issue: 24(8), P. 7336 - 7336

Published: April 15, 2023

A highly stereo-selective, one-pot, multicomponent method was chosen to synthesize the novel functionalized 1, 3-cycloaddition spirooxindoles (SOXs) (4a-4h). Synthesized SOXs were analyzed for their drug-likeness and ADME parameters screened anticancer activity. Our molecular docking analysis revealed that among all derivatives of (4a-4h), 4a has a substantial binding affinity (∆G) -6.65, -6.55, -8.73, -7.27 Kcal/mol with CD-44, EGFR, AKR1D1, HER-2, respectively. functional study demonstrated SOX impact on human cancer cell phenotypes exhibiting abnormality in cytoplasmic nuclear architecture as well granule formation leading death. treatment robustly induced reactive oxygen species (ROS) generation cells observed by enhanced DCFH-DA signals. Overall, our results suggest (4a) targets HER-2 induces ROS cells. We conclude could be explored potential chemotherapeutic molecule against various cancers appropriate pre-clinical vitro vivo model systems.

Language: Английский

Citations

18
Quantum computational, molecular structure, experimental spectra, and molecular docking studies on (S)-3-benzyl-5-(phenylselanyl)-6-(p-tolyl)-3,4-dihydropyran-2-one DOI Creative Commons

S. Durgadevi,

C. Venkataraju,

Malik Nasibullah

et al.

Chemical Physics Impact, Journal Year: 2024, Volume and Issue: 8, P. 100482 - 100482

Published: Jan. 22, 2024

The published molecule (S)-3-Benzyl-5-(phenylselanyl)-6-(p-tolyl)-3,4-dihydropyran-2-one (3B6PL) was selected for the identification of anticancer properties, and computational calculations were employed using density function theory (DFT) with B3LYP/6-311++G (d,p) basis set to validate proposed molecular structure features by theoretical calculations. Herein, FT-IR, UV-800, 1H NMR, 13C NMR analytical techniques used characterization molecule. In characteristic frequencies compared an appropriate scaling factor (0.961) potential energy distribution (PED) simulated spectra 3B6PL. Moreover, UV-800 spectral data validated NBO that demonstrated charge transfer in molecules exhibits a prominent second-order perturbation energy, E(2) value is 309.85 kcal/mol. HOMO-LUMO, Molecular electrostatic (MEP) both find molecule's electrical as well its softness, hardness, overall stability. To understand reactive locations molecule, fukui functions have been employed. exceptional NLO (non-linear optical) characteristics demonstrated, intermolecular interactions evaluated Hirshfeld surface well. On contrary, druglikeness under Lipinski's rule five ADME/T studies. In-silico analysis docking also against kinase insert domain receptors VEGFR showed binding affinities -6.3 kcal/mol VEGFR-ligand complex preliminary investigation. Therefore, this compound could be in-vitro in-vivo analyses out cytotoxicity derivatized enhance potent properties.

Language: Английский

Citations

5
Design, Synthesis, in vitro Anti‐inflammatory Activity and in silico Studies of Imidazole‐Based 1,2,3‐Triazole Hybrids Targeting p38 MAP Kinase DOI
Archana Awasthi, Md. Azizur Rahman, Divya Pingili

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(4)

Published: Jan. 24, 2024

Abstract p38 MAP kinases are involved in numerous inflammatory diseases. A series of 14 molecules 1,2,3 triazole linked 4‐((2‐cyclohexyl‐4,5‐diphenyl‐1 H ‐imidazol‐1‐yl) methyl)‐1‐phenyl hybrids(7 a–7 n) has been synthesized by click reaction. Spectral data characterized all the compounds. The final compounds were screened for vitro kinase inhibitory activity. Three from 7 c, f, and n expounded superior activity with IC 50 values 234.08±19.65 nM, 222.68±20.69 241.70±20.51 nM respectively while two (7 d e) showed considerable compared to prototype drug Adezmapimod (SB203580) (IC value 257.13±23.94 nM). docking study revealed that three f,7 g, higher binding affinities than Adezmapimod. “Desmond v3.6 Program” was utilized conduct MD simulations. result compound f conformationally stable. ADME studies performed using Swiss algorithm. Studies compound‘s defiance Lipinski's rule is within acceptable ranges few violations. Compound orally active good gastrointestinal absorption range. search newer increased resulted identifying a novel subclass inhibitors.

Language: Английский

Citations

4
Synthesis, characterization, pharmaceutical evaluation, molecular docking and DFT calculations of a novel drug (E)-5-bromo-3-(phenylimino) indolin-2-one DOI

A. Herlin Shamina,

V. Bena Jothy,

Mohd Asif

et al.

Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 391, P. 123288 - 123288

Published: Oct. 10, 2023

Language: Английский

Citations

9
A Perspective of the Amide Group Containing FDA Approved Anticancer Drugs from 2021–2022 (A Review) DOI
Mohd Asif,

Rohan Srivastava,

Alisha Fatima

et al.

Russian Journal of Bioorganic Chemistry, Journal Year: 2023, Volume and Issue: 49(6), P. 1165 - 1176

Published: Nov. 1, 2023

Language: Английский

Citations

9
Sustainable synthesis of ZnO nanostructures using Ficus religiosa leaf extract with enhanced photocatalytic and antibacterial activity DOI

Noureen Ansari,

Md. Kavish,

Javed Ahmad Wagay

et al.

Materials Science and Engineering B, Journal Year: 2024, Volume and Issue: 310, P. 117752 - 117752

Published: Oct. 10, 2024

Language: Английский

Citations

3
P2Y 12 R antagonists in antithrombotic therapy: a patent and literature review (2019–present) DOI
Xinyu Chen, Kai Wang, Jie Jia

et al.

Expert Opinion on Therapeutic Patents, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 14, 2025

P2Y12 receptor (P2Y12R) is a G protein-coupled that plays crucial role in regulating platelet activation and aggregation. P2Y12R involved various processes such as renal fibrosis, cancer, ischemic disease, related complications, making it an appealing target for therapeutic interventions. Over the past decade, discovery development of antagonists have significantly advanced, offering novel treatment options improve clinical outcomes. This review covers reported patents issued online databases World Intellectual Property Organization European Patent Office from 2019 to 2024. introduces existing evaluates potential these compounds. Reversible offer potentially safer alternative currently dominant irreversible on market, they allow more controlled inhibition can reduce toxicity adverse effects associated with conventional drugs. Importantly, integration computational drug design molecular docking studies optimization represents significant advancement precision medicine. not only provides valuable structural scaffolds but also stimulates ideas developing promising drugs are both safe efficacious.

Language: Английский

Citations

0
Halogens’ effect on human cancer cells of synthesized Vilsmeier reaction-based indole-containing azines derivatives DOI
Sameena Bano, Mohd Asif,

Zainab Feroz

et al.

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

Published: April 7, 2025

Language: Английский

Citations

0