Synthesis, Structural, DFT studies, Biological Effectiveness, and Molecular Docking Aspects of Multitarget Novel N-(4-Phenylthiazol-2-yl)hydrazine carboxamide Hybrids as COX inhibitors, Anti-TB, and Anti-oxidant activity DOI
Basavaraj Hiremath, Anushree Maurya,

Nagesh GY

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1321, P. 140081 - 140081

Published: Sept. 24, 2024

Language: Английский

Eco-friendly Synthesis of Iron Oxide Nanoparticles (IO-NPs) from aqueous extract of Cissus quadrangularis L. (Veld grape): Characterization and Pharmaceutical Evaluation DOI

H.M. Navya,

Prabhurajeshwar,

Nagesh Gunavanthrao Yernale

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141685 - 141685

Published: Feb. 1, 2025

Language: Английский

Citations

2
Exploration of 1,3,4‐oxadiazoles Engrafted With Indole and Phthalimide Scaffolds as Multi Target Peroxidase, Acetylcholinesterase, and Butyrylchloinesterase Inhibitors: Synthesis, DFT Calculations, and Molecular Docking Studies DOI Open Access

B. Jaishree,

S. M. Basavarajaiah, Prashantha Karunakar

et al.

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(6)

Published: Feb. 1, 2025

Abstract Here, we present the structural and pharmacological characteristics of 2‐(4‐(5‐(3,5‐disubstituted‐1 H ‐indol‐2‐yl)‐1,3,4‐oxadiazol‐2‐yl)phenyl)isoindoline‐1,3‐diones 5(a‐h) as a strong antioxidant anti‐Alzheimer's disease activity using synergistic combination theoretical experimental techniques. The structures novel compounds were analyzed by spectral analysis (IR, NMR Mass spectrometry). DFT calculations for selected applying B3LYP hybrid functional 6–31G (d, p) basis set. predictions regarding ADMET properties, drug‐likeness, toxicity, including favorable bioavailability all synthesized disclosed. All newly 5(a–h) illustrated well to comparable inhibitory potentials ranging from IC 50 values 12.12 ± 0.02 µM 36.31 0.26 µM, 04.08 0.86 12.42 0.32 08.05 0.06 26.36 0.52 against peroxidase , acetylcholinesterase (AChE) butyrylcholinesterase (BChE) respectively. Amongst, compound 5a showed excellent with 0.86, peroxidase, Finally, aforesaid taken in silico molecular modeling cytochrome c (PDB id: 2 × 08), ID: 7E3H), 4BDS).

Language: Английский

Citations

0
Insights into Novel Isoniazide Encompassing triazolo[4,3-b][1,2,4]triazoles as Anti-TB, Antioxidant and Antidiabetic agents: A Spectral analysis, DFT calculations, ADME, In vitro, and in silico Molecular Modeling Studies DOI

Parveen Rajesab,

Basavarajaiah Suliphuldevara Mathada,

Vidya Niranjan

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141876 - 141876

Published: Feb. 1, 2025

Language: Английский

Citations

0
Design, Synthesis, and In Vitro and In Silico Biological Exploration of Novel Pyridine‐Embedded 1,3,4‐Oxadiazole Hybrids as Potential Antimicrobial Agents DOI Creative Commons

K. N. Shivakumara,

S. M. Basavarajaiah,

Nagesh Gunavanthrao Yernale

et al.

Journal of Chemistry, Journal Year: 2025, Volume and Issue: 2025(1)

Published: Jan. 1, 2025

Antibiotic resistance represents a significant public health challenge in the current century. The β‐lactam antibiotics, together with carbapenems, are inactivated by zinc‐dependent bacterial enzymes called metallo‐β‐lactamases (MBLs). Presently there no clinically permitted MBL inhibitors, and to produce such drugs, it is indispensable comprehend their inhibitory action. We investigated an efficient synthesis of pyridine‐embedded 1,3,4‐oxadiazole hybrids (3a-c) antimicrobial activity against different microbial strains. compounds were characterized spectral techniques (viz., IR, NMR, mass). vitro antibacterial antifungal was also performed; displayed excellent activity. silico docking studies evaluated proteins New Delhi Metallo-Beta-lactamase-1 (NDM‐1) Mycobacterium tuberculosis enoyl reductase (INHA). All demonstrated binding affinity for docked proteins. Additionally, molecular dynamics disclosed (4a-c) .

Language: Английский

Citations

0
Investigation of Novel 2‐(Chloromethyl)‐5‐(3, 5‐Disubstituted‐1H‐Indol‐2‐yl)‐1,3,4‐Oxadiazole Derivatives as In Vitro, and In Silico Bioactivity Potential: Anti‐inflammatory, Anti‐TB and Antioxidant Activities Study DOI

K. Harish Kumar,

B. T. Sridhar,

Prashantha Karunakar

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(33)

Published: Sept. 4, 2024

Abstract A series of novel 2‐(chloromethyl)‐5‐(3, 5‐disubstituted‐1 H ‐indol‐2‐yl)‐1,3,4‐oxadiazole ( 3 a – h ) derivatives have been synthesized as potential COX inhibitors, anti‐TB, and anti‐oxidant activities. The structures were confirmed by IR, NMR 1 13 C) mass spectral techniques. physicochemical properties, ADME, drug‐likeness profile for the compounds evaluated SwissADME. Based on our interest in indole chemistry SAR study, foresaid examined vitro inhibitory activity, antioxidant ADME studies disclosed newly compounds. , b c recognized outstanding COX‐II inhibitions with IC 50 values 0.28, 0.24, 0.45 μM compared to standard drugs. ,and showed anti‐TB activity MIC value 0.78 μg/mL. attested at 10 μg/ml rate inhibition 66.52 %, 68.25 65.95 % respectively. Finally, molecular docking carried out cyclooxygenase‐2 PDB ID: 6COX ), M. tuberculosis enoyl reductase (INHA) complexed 1‐cyclohexyl‐ N ‐(3,5‐dichlorophenyl)‐5‐oxopyrrolidine‐3‐carboxamide 4TZK cytochrome peroxidase 2X08 all derivatives. selected taken their dynamic studies.

Language: Английский

Citations

2
Medicinal significance of sp2/sp3 hybridized at C-3-substituted indole-containing lead molecules and FDA-approved drugs DOI

Mohd Faiyyaz,

Akanksha Tiwari,

Nuzhat Bashir

et al.

Medicinal Chemistry Research, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 13, 2024

Language: Английский

Citations

2
New 5,6,7,8‐Tetrahydro‐isoquinolines Bearing 2‐Nitrophenyl Group Targeting RET Enzyme: Synthesis, Anticancer Activity, Apoptotic Induction and Cell Cycle Arrest DOI
Abdelreheem Abdelfatah Saddik, Etify A. Bakhite, Reda Hassanien

et al.

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

Published: Nov. 28, 2024

ABSTRACT In this work, we synthesized new 5, 6, 7, 8‐tetrahydroisoquinolines and 8, 9‐tetrahydrothieno[2, 3‐ c ]isoquinolines derivatives, the structures of these compounds were confirmed with different spectroscopic techniques. Furthermore, anticancer activities assessed against eight tumor cell lines one normal human skin fibroblast line ( HSF ). Subsequently, IC 50 values determined for two specific cancer lines. Compound 3 exhibited most potent antiproliferative activity HEPG2 line, whereas compound 9c demonstrated superior efficacy HCT116 line. Moreover, mechanism action on cells using flow cytometry Annexin V‐FITC apoptosis analysis was studied. caused cycle arrest at G2/M a 50‐fold increase in Finally, molecular docking study conducted to assess inhibitory potential 7 RET enzyme. Results indicated that bind enzyme binding energies −5.2 −5.6 kcal/mol, respectively. Although suggest activity, they are less than standard inhibitor, alectinib , which exhibits energy −7.2 kcal/mol.

Language: Английский

Citations

2
Synthesis, Structural, DFT studies, Biological Effectiveness, and Molecular Docking Aspects of Multitarget Novel N-(4-Phenylthiazol-2-yl)hydrazine carboxamide Hybrids as COX inhibitors, Anti-TB, and Anti-oxidant activity DOI
Basavaraj Hiremath, Anushree Maurya,

Nagesh GY

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1321, P. 140081 - 140081

Published: Sept. 24, 2024

Language: Английский

Citations

0