Synthesis, DFT computations, molecular docking studies and anticancer activity of 2-(4-fluorophenyl)-3-(5-methylisoxazol-3-yl)thiazolidin-4-one

Ramesh, G.; Rathnakar, Bethi; Narsaiah, Chelimela; Nimma, Rameshwar; Marri, Srinivas; Vaddiraju, Namratha; Gandamalla, Durgaiah; Reddy, Y. V. R.; Reddy, B. Venkatram; Satyanarayana, Mavurapu

doi:10.1016/j.cdc.2022.100859

Cited by 5 publications

(3 citation statements)

References 49 publications

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“…In the present investigation, all the cited thermodynamic computations were finished in the gas phase related to one mole of an ideal gas at 1‐atmosphere pressure. These computations can be used to evaluate the other thermodynamic energies based on the second law of thermodynamics in the thermochemical field, and support in estimating the directions of chemical reactions [57,58] …”

Section: Resultsmentioning

confidence: 99%

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Development of New 5‐(Oxazol‐2‐yl)Pyrimidine Derivatives with Promising Anticancer Activities

Shyam Kumar,

Ramesh,

Sridhar

et al. 2023

ChemistrySelect

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A novel series of oxazolyl‐pyrimidine derivatives (11 a–j) have been synthesized and structures were confirmed by spectral data. The synthesized compounds were assessed for cytotoxic profile towards human cervix cancer (SiHa), lung cancer (A549), breast cancer (MCF‐7), and colon cancer (Colo‐205) cell lines by employing MTT assay and using etoposide as the positive control. The heteroaryl compounds having the terminal pyridyl (11 a) and thiazolyl (11 b) groups showed superior cytotoxic potency against cervix and lung cancer cell lines and varying methoxy substituted derivatives 11 c–11 e have excellent to good cytotoxic properties. Compound 11 a and 11 b have IC50 values in the range of 0.01±0.0034 to 0.17±0.059 μM and 0.10±0.038 to 0.66±0.077 μM respectively in the tested cell lines. The selected compounds 11 a and 11 b were studied by molecular docking to assess the binding interactions, binding energies, and possible mechanisms. The in‐silico ADME properties were calculated and all the compounds have the desired properties of drug‐like molecules. The toxicity results indicate that all the compounds are free from toxicity except 11 j, which has high tumorigenic properties. The optimized structure, energies of frontier molecular orbitals, molecular electrostatic potential, and NLO parameters for compound 11 a were determined using DFT/B3LYP level with a 6‐311++G(d,p) basis set.

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Section: Resultsmentioning

confidence: 99%

“…These computations can be used to evaluate the other thermodynamic energies based on the second law of thermodynamics in the thermochemical field, and support in estimating the directions of chemical reactions. [57,58]…”

Section: Dft Computationsmentioning

confidence: 99%

Development of New 5‐(Oxazol‐2‐yl)Pyrimidine Derivatives with Promising Anticancer Activities

Shyam Kumar,

Ramesh,

Sridhar

et al. 2023

ChemistrySelect

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“…The synthesis of the hybrid 2-(4-fluorophenyl)-3-(5-methylisoxazol-3-yl)thiazolidin-4-one, 42 ( Figure 17 ), as a potential antimitotic agent was reported by Ramesh et al [ 45 ].…”

Section: Privileged Heterocyclic Scaffolds–4-thiazolidinones Hybrid M...mentioning

confidence: 99%

4-Thiazolidinone-Bearing Hybrid Molecules in Anticancer Drug Design

Roszczenko

Holota

Szewczyk

et al. 2022

IJMS

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Oncological diseases have currently reached an epidemic scale, especially in industrialized countries. Such a situation has prompted complex studies in medicinal chemistry focused on the research and development of novel effective anticancer drugs. In this review, the data concerning new 4-thiazolidinone-bearing hybrid molecules with potential anticancer activity reported during the period from the years 2017–2022 are summarized. The main emphasis is on the application of molecular hybridization methodologies and strategies in the design of small molecules as anticancer agents. Based on the analyzed data, it was observed that the main directions in this field are the hybridization of scaffolds, the hybrid-pharmacophore approach, and the analogue-based drug design of 4-thiazolidinone cores with early approved drugs, natural compounds, and privileged heterocyclic scaffolds. The mentioned design approaches are effective tools/sources for the generation of hit/lead compounds with anticancer activity and will be relevant to future studies.

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Antitubercolusic Potential of Amino-(formylphenyl) Diazenyl-Hydroxyl and Nitro-Substituted Naphthalene-Sulfonic Acid Derivatives: Experimental and Theoretical Investigations

et al. 2022

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Synthesis, DFT computations, molecular docking studies and anticancer activity of 2-(4-fluorophenyl)-3-(5-methylisoxazol-3-yl)thiazolidin-4-one

Cited by 5 publications

References 49 publications

Development of New 5‐(Oxazol‐2‐yl)Pyrimidine Derivatives with Promising Anticancer Activities

Development of New 5‐(Oxazol‐2‐yl)Pyrimidine Derivatives with Promising Anticancer Activities

4-Thiazolidinone-Bearing Hybrid Molecules in Anticancer Drug Design

Antitubercolusic Potential of Amino-(formylphenyl) Diazenyl-Hydroxyl and Nitro-Substituted Naphthalene-Sulfonic Acid Derivatives: Experimental and Theoretical Investigations

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