Medicinal Perspective of 2,4‐Thiazolidinediones Derivatives: An Insight into Recent Advancements DOI Creative Commons

Sneha Gupta,

Sumeet Jha,

Supriya Rani

et al.

ChemistryOpen, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 9, 2024

Abstract 2,4‐Thiazolidinedione derivatives represent nitrogen‐containing heterocyclic compounds utilized in type 2 diabetes mellitus management. Recent advances medicinal chemistry have unveiled diverse therapeutic potentials and structural modifications of these derivatives. This review delves into novel TZD derivatives, encompassing their synthesis, structure‐activity relationships, pharmacokinetic profiles. Various TZDs are explored, including anticancer, antimicrobial, anti‐inflammatory, antioxidant, anticonvulsant, antihyperlipidemic, anticorrosive, antitubercular activities. Additionally, it addresses mitigating side effects associated with marketed such as weight gain, oedema, fractures, congestive heart failure The elaborates on vivo, vitro , ex vivo studies supporting different biological activities, alongside predicting ADME drug‐likeness properties TZDs. Computational also integrated to elucidate binding modes affinities Furthermore, a plethora varied enhanced presented, warranting further evaluation

Language: Английский

Tangeretin enhances sedative activity of diazepam in Swiss mice through GABAA receptor interaction: In vivo and in silico approaches DOI
Md. Sakib Al Hasan, Md. Shimul Bhuia, Raihan Chowdhury

et al.

Neuroscience, Journal Year: 2025, Volume and Issue: 572, P. 1 - 10

Published: March 5, 2025

Language: Английский

Citations

3
Prediction and Evaluation of Pyrimidinones Derivatives: DFT Analysis, Corrosion Inhibition, and Bioactivity Studies DOI Creative Commons
Ahmed M. Wahba, Kamel R. Shoueir, A. S. Fouda

et al.

Results in Surfaces and Interfaces, Journal Year: 2025, Volume and Issue: unknown, P. 100448 - 100448

Published: Feb. 1, 2025

Language: Английский

Citations

1
Caffeine and sclareol take the edge off the sedative effects of linalool, possibly through the GABAA interaction pathway: molecular insights through in vivo and in silico studies DOI
Muhammad Torequl Islam, Md. Sakib Al Hasan, Jannatul Ferdous

et al.

Naunyn-Schmiedeberg s Archives of Pharmacology, Journal Year: 2025, Volume and Issue: unknown

Published: March 11, 2025

Language: Английский

Citations

1
Topological indices and QSPR analysis of some chemical structures applied for the treatment of heart patients DOI Open Access
Mehri Hasani, Masoud Ghods

International Journal of Quantum Chemistry, Journal Year: 2023, Volume and Issue: 124(1)

Published: Oct. 11, 2023

Abstract In this study, various beta‐blocker drugs used for heart disease were analyzed, and their degree‐based topological indices derived from the M‐polynomial calculated. Linear quadratic regression analysis was to obtain quantitative structure‐property relationship models between eight physicochemical properties of determine effectiveness. The results show that harmonic index best predictor boiling point, flashpoint, enthalpy vaporization, while redefined third Zagreb effective polarizability, molar refractivity, volume. inverse sum indeg found be second modified surface tension in linear models. addition, polarizability SDD

Language: Английский

Citations

20
Physicochemical properties, pharmacokinetic studies, DFT approach, and antioxidant activity of nitro and chloro indolinone derivatives DOI Creative Commons

Abdul Saboor Pirzada,

Haroon Khan, Waqas Alam

et al.

Frontiers in Chemistry, Journal Year: 2024, Volume and Issue: 12

Published: March 18, 2024

The process of developing new drugs is greatly hampered by their inadequate physicochemical, pharmacokinetic, and intrinsic characteristics. In this regard, the selected chloro indolinone, (Z)-6-chloro-3-(2-chlorobenzylidene)indolin-2-one (C1), nitro (Z)-6-chloro-3-(2-nitrobenzylidene)indolin-2-one (C2), were subjected to SwissADME density function theory (DFT) analysis. For compounds C1 C2, BOILED-Egg pharmacokinetic model predicted intestinal absorption, blood–brain barrier (BBB) penetration, p-glycoprotein interaction. According physicochemical analysis, has exceptional drug-like characteristics suitable for oral absorption. Despite only being substrates some major CYP 450 isoforms, C2 anticipated have strong plasma protein binding efficient distribution block these isoforms. DFT study using B3LYP/6-311G(d,p) approach with implicit water effects was performed assess structural features, electronic properties, global reactivity parameters (GRP) C2. results provided further support other studies, implying that more water-soluble than both can form hydrogen bonds (weak) dispersion interactions molecules, such as solvents biomolecules. Furthermore, GRP suggested should be stable less reactive A concentration-dependent 2,2-diphenyl-1-picrylhydrazyl (DPPH) 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid (ABTS) radical scavenging activity shown brief, finding a foundation explore therapeutic potential molecules against variety human disorders.

Language: Английский

Citations

8
Structure-Based Discovery of the SARS-CoV-2 Main Protease Noncovalent Inhibitors from Traditional Chinese Medicine DOI
Xiaojie Jin, Min Zhang,

Beibei Fu

et al.

Journal of Chemical Information and Modeling, Journal Year: 2024, Volume and Issue: 64(4), P. 1319 - 1330

Published: Feb. 12, 2024

Traditional Chinese medicine (TCM) has been extensively employed for the treatment of coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome 2 (SARS-CoV-2). However, there is demand discovering more SARS-CoV-2 Mpro inhibitors with diverse scaffolds to optimize anti-SARS-CoV-2 lead compounds. In this study, comprehensive in silico and vitro assays were utilized determine potential from TCM compounds against Mpro, which an important therapeutic target SARS-CoV-2. The ensemble docking analysis 18263 15 conformations identified 19 as promising candidates. Further testing validated three showed IC50 values 4.64 ± 0.11, 7.56 0.78, 11.16 0.26 μM, EC50 12.25 1.68, 15.58 0.77, 29.32 1.25 respectively. Molecular dynamics (MD) simulations indicated that complexes remained stable over last 100 ns production run. An binding mode revealed active occupy different subsites (S1, S2, S3, S4) site via specific poses through noncovalent interactions key amino acids (e.g., HIS 41, ASN 142, GLY 143, MET 165, GLU 166, or GLN 189). Overall, study provides evidence indicating natural products obtained could be further used anti-COVID-19 research, justifying investigation herbal medicinal ingredients bioactive constituents targets.

Language: Английский

Citations

7
Correlation between Molecular Docking and the Stabilizing Interaction of HOMO-LUMO: Spirostans in CHK1 and CHK2, an In Silico Cancer Approach DOI Open Access
Antonio Rosales-López, Guiee N. López-Castillo, Jesús Sandoval‐Ramírez

et al.

International Journal of Molecular Sciences, Journal Year: 2024, Volume and Issue: 25(16), P. 8588 - 8588

Published: Aug. 6, 2024

Checkpoint kinases 1 and 2 (CHK1 CHK2) are enzymes that involved in the control of DNA damage. At present time, these some most important targets fight against cancer since their inhibition produces cytotoxic effects carcinogenic cells. This paper proposes use spirostans (Sp), natural compounds, as possible inhibitors CHK1 CHK2 from an silico analysis a database 155 molecules (S5). Bioinformatics studies molecular docking were able to discriminate between 13 inhibitors, dual inhibitor for both enzymes. The administration, distribution, metabolism, excretion toxicity (ADMETx) allowed prediction distribution metabolism potential body, well determining routes appropriate administration route. best candidates discriminated by comparing enzyme-substrate interactions 2D diagrams docking. Specific obtained, addition studying candidate observing stability dynamic studies. In addition, Highest Occupied Molecular Orbital-Lowest Unoccupied Orbital (HOMO-LUMO) analyzed study selected resulting predominant gaps HOMOCHKs LUMOSp (Highest CHKs-Lowest spirostan). brief, this presents selection treatment using combination dynamics, ADMETx predictons, HOMO-LUMO calculation selection.

Language: Английский

Citations

5
K1K2NN: A Novel Multi-Label Classification Approach Based on Neighbors for Predicting COVID-19 Drug Side Effects DOI
Pranab Das, Dilwar Hussain Mazumder

Computational Biology and Chemistry, Journal Year: 2024, Volume and Issue: 110, P. 108066 - 108066

Published: April 2, 2024

Language: Английский

Citations

4
In Silico, SwissADME, and DFT Studies of Newly Synthesized Oxindole Derivatives Followed by Antioxidant Studies DOI Creative Commons
Abdur Rauf, Haroon Khan, Momin Khan

et al.

Journal of Chemistry, Journal Year: 2023, Volume and Issue: 2023, P. 1 - 16

Published: Dec. 12, 2023

The compounds were synthesized by refluxing 6-chlorooxindole with 2,3-dichlorobenzaldehyde and 2,6-dichlorobenzaldehyde in the presence of piperidine as a catalyst characterized spectroscopic analysis using 1H NMR, 13C mass spectrometry (E)-3-(2,3-dichlorobenzylidene)-6-chloroindolin-2-one (C-1) (E)-3-(2,6-dichlorobenzylidene)-6-chloroindolin-2-one (C-2). Additionally, silico ADME studies indicated that C-1 C-2 1,1 rotatable bonds could have moderate water solubility therefore potential ability to cross blood-brain barrier. Both showed high GI absorption, indicating they are suitable for intestinal absorption while CYP1A2, CYP2C19, CYP2C9 inhibition. five drug-likeness criteria, which Lipinski, Muegge, Ghose, Veber, Egan, principles not violated C-2. Also, DFT computations performed at B3LYP level 6-311++G ∗ basis set evaluate support obtained results from experiment. FMO revealed likely prefer intramolecular interactions rather than intermolecular interactions, vice versa In addition, NBO resonance interaction, especially shift electron empty orbitals lone pair electrons nitrogen, would contribute stabilization both greatly. DPPH assay, IC50 values 37.390 34.676 μM, respectively. Similarly, ABTS calculated 25.381 33.706 short, these provided solid ground further preclinical quest new effective therapeutic agents.

Language: Английский

Citations

10
Exploring the in vitro anti-diabetic potential and in silico studies of 2, 3 and 2, 6-dichloroIndolinone DOI Creative Commons
Abdur Rauf, Waqas Alam, Momin Khan

et al.

Drug Target Insights, Journal Year: 2025, Volume and Issue: 19(1), P. 11 - 17

Published: March 10, 2025

Adequate hyperglycemic control is still a huge challenge with the clinically used therapeutics. New, more effective anti-diabetic agents are on top list of drug discovery projects. This article deals in vitro potential 2, 3 dichloroIndolinone (C1) and 6-dichloroIndolinone (C2) α-glucosidase α-amylase followed by silico analysis. Both compounds, C-1 C-2, caused significant inhibition at various test concentrations IC50 35.266 μM 38. 379 μM, respectively. Similarly, compounds C-2 elicited anti-α-amylase action values 42.449 46.708 The molecular docking investigation regarding binding site was implemented to attain better comprehension respect pattern which mechanics occur between C1 C2 molecules active sites, illustrated higher efficacy appraisal reference inhibitor acarbose. interactions residues were mainly polar bonds, hydrogen bonding, π-π, π-H interactions, contributed strong alignment enzyme backbone. frequently indicated stable hydrogen-bonding pattern, suggested minimal fluctuation MM-PBSA values. In short, this study will contribute providing these an improved profile decreased toxicity.

Language: Английский

Citations

0