Catalyst-Free Synthesis of Novel α-Trifluoromethylated Tertiary Alcohols Bearing Azaarenes as Potential Antifungal Agents DOI
Nan Yang, Zhuang Wu, Mingxin Wang

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140042 - 140042

Published: Sept. 1, 2024

Language: Английский

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

8
Fluoroquinolones tackling antimicrobial resistance: Rational design, mechanistic insights and comparative analysis of norfloxacin vs ciprofloxacin derivatives DOI

Aanchal Khanna,

Nitish Kumar,

Rupali Rana

et al.

Bioorganic Chemistry, Journal Year: 2024, Volume and Issue: 153, P. 107773 - 107773

Published: Sept. 3, 2024

Language: Английский

Citations

7
Exploring anticancer and antibacterial activities of two self-assembling units: Band gap calculations, DFT studies, and polymorphism of a carbohydrazone ligand DOI

M. Sooraj,

Krishna K. Damodaran,

E. Manoj

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1316, P. 138930 - 138930

Published: June 12, 2024

Language: Английский

Citations

6
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
Harnessing the Therapeutic Potential of Macromolecular Metal (II) Complexes Derived from Quinoline and Thiazole Core Ligands: Synthesis, Spectral Analysis, in vitro and in silico Biological Evaluation DOI
Nagesh Gunavanthrao Yernale, S. M. Basavarajaiah, O. Anjaneyulu

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142280 - 142280

Published: April 1, 2025

Language: Английский

Citations

0
Discovery of Novel Isatin Encompassing Oxadiazoles as Potential Inhibitors against New Delhi Metallo-β-lactamase-1: Synthesis, Spectral Analysis, Antimicrobial, and Molecular Modeling Studies DOI
B. Sridhar, Nagesh Gunavanthrao Yernale, Prashantha Karunakar

et al.

Russian Journal of Bioorganic Chemistry, Journal Year: 2024, Volume and Issue: 50(4), P. 1376 - 1389

Published: Aug. 1, 2024

Language: Английский

Citations

3
New Azo Derivative of β‐Diketones and Its Cu(II), Co(II) Complexes: Synthesis, Theoretical Study and Biological Activity DOI

Shahla Tahirli,

Nastaran Sadeghian,

Farqana S. Aliyeva

et al.

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: 21(4)

Published: Feb. 17, 2024

The paper is focused on biological activity and theoretical study of the structure properties a new azo derivative β-diketones its complexes with some metals. aim our work was to newly synthesized compound as well theoretically determine possibility complex formation Cu(II) or Co(II) ions. A same substituents R

Language: Английский

Citations

2
Catalyst-Free Synthesis of Novel α-Trifluoromethylated Tertiary Alcohols Bearing Azaarenes as Potential Antifungal Agents DOI
Nan Yang, Zhuang Wu, Mingxin Wang

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140042 - 140042

Published: Sept. 1, 2024

Language: Английский

Citations

1