Novel Furan and Furo[2,3–d]pyrimidinone Analogues: Cytotoxicity, Antioxidant, and Bleomycin‐Dependent DNA Damage Assessment DOI

Tajdida‐imhimmed Musbah,

Noha S. Mohammed,

Ahmed El‐Mekabaty

et al.

ChemistrySelect, Journal Year: 2023, Volume and Issue: 8(45)

Published: Dec. 1, 2023

Abstract Ethyl 2‐amino‐4,5‐diphenylfuran‐3‐carboxylate ( 2 ), a reactive synthon, was successfully used to synthesize novel series of furan and furo[2,3– d ]pyrimidinone analogues by interactions with the proper chemical reagents. With aid precise spectroscopic data (FT‐IR, Mass, 1 H‐NMR, 13 C‐NMR spectra), structures products were clearly established. The cytotoxic results MTT assay showed that 4 (IC 50 =6.1±0.8 & 10.2±2.5 μM), 6 =9.2±2.1 17.8±0.5 11 =7.1±0.5 9.2±1.8 12 =5.4±2.3 9.8±1.7 15 =5.2±2.0 8.8±2.0 18 =4.2±2.4 10.7±1.8 21 =12.8±1.9 18.8±0.9 μM) had strong in vitro activities inhibit growth colorectal carcinoma (HCT‐116), prostate cancer (PC3) cell lines, respectively. However, their effects on normal lung fibroblast (WI‐38) weak comparison 5‐fluorouracil as positive control. On other hand, biological evaluations supported presence antioxidant activity for , 17 (% inhibition=89.10, 84.16, 82.09, 88.11, 80.23 %, respectively) when compared ascorbic acid (88.42 %). It has been proven most powerful compounds have superior protective influence DNA against bleomycin‐induced damage.

Language: Английский

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

25

Exploration of novel isoniazid embedded 1,3,4-oxadiazole hybrids as anti-TB, antioxidant, and COX inhibitors: synthesis, spectral analysis, and molecular modeling studies DOI

S. Jisha,

Nagesh Gunavanthrao Yernale,

Prashantha Karunakar

et al.

Journal of the Iranian Chemical Society, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 29, 2025

Language: Английский

Citations

1

In silico drug design strategies for discovering novel tuberculosis therapeutics DOI
Christian S. Carnero Canales, Aline Renata Pavan, Jean Leandro dos Santos

et al.

Expert Opinion on Drug Discovery, Journal Year: 2024, Volume and Issue: 19(4), P. 471 - 491

Published: Feb. 19, 2024

Introduction Tuberculosis remains a significant concern in global public health due to its intricate biology and propensity for developing antibiotic resistance. Discovering new drugs is protracted expensive endeavor, often spanning over decade incurring costs the billions. However, computer-aided drug design (CADD) has surfaced as nimbler more cost-effective alternative. CADD tools enable us decipher interactions between therapeutic targets novel drugs, making them invaluable quest tuberculosis treatments.

Language: Английский

Citations

8

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

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

Unveiling of Bio-Inspired Synthesis, Characterization, DFT calculations, Molecular Modeling of Silver (Ag/Ag2O) Nanocomposite: A Promising Sustainable Material against Human breast Cancer DOI Creative Commons

R. Kavitha,

M. Srinivas,

Prashantha Karunakar

et al.

Tetrahedron Green Chem, Journal Year: 2025, Volume and Issue: unknown, P. 100078 - 100078

Published: April 1, 2025

Language: Английский

Citations

0

Synthesis, Spectral Analysis, DFT Calculations, in Vitro Screening, and Molecular Docking of New Metal Complexes with Quinoline and Isoniazid Schiff Base as Antimicrobial and Antioxidant Agents DOI

R. Nalini,

Nagesh Gunavanthrao Yernale,

J. Mohammad

et al.

Polycyclic aromatic compounds, Journal Year: 2023, Volume and Issue: 44(8), P. 5439 - 5459

Published: Oct. 10, 2023

AbstractWe herein report the synthesis, spectral analysis, DFT calculations, in vitro and silico biological activities of novel N'-((2-thioxo-1,2-dihydroquinolin-3 yl)methylene)isonicotinohydr-azide with its Cu(II), Co(II), Ni(II), Zn(II) complexes have been successfully prepared. The ligand were characterized by analytical, FT-IR, 1H NMR, mass, UV–visible spectroscopy, molar conductivity, magnetic susceptibility measurements. Density Functional Theory (DFT) estimations for at DFT/B3LYP level via 6-31 G++ (d, p) replicate structure geometry. Furthermore, molecular docking ADME calculations also performed to correlate interpret experimental results. antimicrobial activity study illustrated enhancement free upon complex formation, Cu(II) (MIC 25 µg mL−1) may be considered a promising antibacterial agent, Ni(II) as antifungal agent. Also, synthesized metal 3.125 showed anti-TB against Mycobacterium tuberculosis. In antioxidant activity, excellent compared standard drugs studies carried out Cytochrome c Peroxidase (PDB ID: 2X08).Keywords: AntimicrobialADME-ToxantioxidantDFTisoniazidtransition complexesquinoline AcknowledgementsThe authors are grateful UGC-CPE, New Delhi K FIST (VGST, Government Karnataka) providing grants form laboratory facilities. thankful Principal, Guru Nanak First Grade College, Bidar We STIC Cochin University SAIF Punjab University, data. author BSM thanks UGC funding (2029-MRP/15-16KABA057/UGC-SWRO). Director, Skanda Life Sciences Pvt. Ltd., Sunkadakatte, Bengaluru studies.Disclosure statementNo potential conflict interest was reported authors.

Language: Английский

Citations

10

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

Novel Furan-Imine Substituted Zinc Phthalocyanine with Increased Singlet Oxygen Formation by Sono-Photochemical Method DOI Open Access
Gürkan Karanlık

Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Journal Year: 2025, Volume and Issue: 29(1), P. 44 - 53

Published: April 25, 2025

This work aims to show the relationship between photochemical and sonophotocehmical features of novel zinc phthalocyanine having furan-imine substituent along with synthesis characterization complex (3). Both sono-photochemical techniques were applied in order calculate compare singlet oxygen quantum yield (3) DMSO. The was determined as 0.12 by PDT method (irradiated only light), while value 0.78 reached SPDT approach (combination light ultrasound). Considering efficiency formation, it can be said that modality is a more powerful therapeutic solution than technique also may suitable sono/photosensitizer candidate both tecniques. study will contribute field on enhancing generation using approach.

Language: Английский

Citations

0