In vitro drug metabolism and pharmacokinetics of a novel thiazolidinedione derivative, a potential anticancer compound

Shankar, Sreejith; Vuppu, Suneetha

doi:10.1016/j.jpba.2019.113000

Cited by 9 publications

(2 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…They are having high-affinity towards Peroxisome proliferatoractivated receptor (PPARc) ligands that reduce insulin resistance and effectively lower plasma glucose levels (Chen et al, 2015;Hu et al 2020). Thiazolidinedione derivatives have also been found to be anti-inflammatory, antibacterial, and anticancer drugs (Shankar et al,2020;Tokala et al,2018). Compounds that activate PPAR-c have been suggested to induce cancer cell differentiation (Trotsko et al,2018).…”

Section: Introductionmentioning

confidence: 99%

Novel Thiazolidinedione Linked 1,3,4-Oxadiazole Derivatives as AXL Inhibitors Targeting Breast Cancer: In-Silico Design, ADMET Screening, and MM-GBSA Binding Free Energy

2024

JJBS

View full text Add to dashboard Cite

A new series of thiazolidinedione linked 1,3,4oxadiazole hybrid analogs (T1-25) were designed by In-silico approach for their AXL inhibitor activity against breast cancer. Molecular docking studies were performed with binding pocket of AXLinhibitor (PDB ID: 5TD2) by using Schrodinger suit 2020-to elucidate the binding interactions of the newly designed targets. The docking studies were performed for all the designed molecules by Prime-MMGBSA module to determine free energy, In-silico ADMET screening by QikProp and Glide module. Based on the Glide score, the binding affinity of all the designed molecules towards AXL was chosen. AXL was inhibited by the designed molecules that have good hydrogen bonding interactions. The molecules (T1-25) have significant Glide scores in the range of -3.847 to -9.181 when compared with the standard Cyclophosphamide (-3.847) and 5-fluorouracil (-6.233). The In-silico molecular docking, ADMET properties were found within the suggested values. The MM-GBSA binding free energy results displayed very promising activity with the selected AXL inhibitor. The compounds T15, T19, T21 and T22 with highest Glide scores were found to be significant for anti-breast cancer activity.

show abstract

Section: Introductionmentioning

confidence: 99%

Novel Thiazolidinedione Linked 1,3,4-Oxadiazole Derivatives as AXL Inhibitors Targeting Breast Cancer: In-Silico Design, ADMET Screening, and MM-GBSA Binding Free Energy

2024

JJBS

View full text Add to dashboard Cite

show abstract

Section: Introductionmentioning

confidence: 99%

Untitled

2023

JJBS

View full text Add to dashboard Cite

Study areas include cell biology, genomics, microbiology, immunology, molecular biology, biochemistry, embryology, immunogenetics, cell and tissue culture, molecular ecology, genetic engineering and biological engineering, bioremediation and biodegradation, bioinformatics, biotechnology regulations, gene therapy, organismal biology, microbial and environmental biotechnology, marine sciences. The JJBS welcomes the submission of manuscript that meets the general criteria of significance and academic excellence. All articles published in JJBS are peerreviewed. Papers will be published approximately one to two months after acceptance.

show abstract

Design, Synthesis, and Molecular Docking Studies of Integrated Benzylidenethiazolidine‐2,4‐Dione and Thieno[2,3‐d]pyrimidine‐6‐Carboxylate Derivatives as Potent Antidiabetic agents

Nagaraju,

Rajeswari,

Vedasree

et al. 2023

ChemistrySelect

View full text Add to dashboard Cite

The present work describes the synthesis of new series of 5‐arylidene‐thiazolidine‐2,4‐dione, thieno[2,3‐d]pyrimidine‐6‐carboxylate derivatives 9 a–o. A variety of spectroscopic techniques like IR, 13CNMR, 1HNMR and LCMS were used to establish the presence of the every synthesized scaffold. The antioxidant activity of the target compounds has been studied by three different methods indicated the significant DPPH, NO and H2O2. Further, all the derivatives were evaluated for the in vitro antidiabetic potential against human pancreatic α‐amylase (PDB ID: 5NN3) and human lysosomal acid α‐glucosidase (PDB ID: 2QV4) enzymes followed by Molecular docking studies to ascertain the binding interactions of the compounds with the enzymes. The compounds 9 b and 9 g containing methoxy groups were found to exhibit potent antidiabetic and antioxidant activity. Therefore, it was rationalized that two privileged pharmacophores i. e. aryledenethiazolidine‐2,4‐dione and thieno[2,3‐d]pyrimidine‐6‐carboxylate assimilated hybrids, may be beneficial as lead template for the advance of future anti‐diabetic agents. Thus, benzylidenethiazolidine‐2,4‐dione and thieno[2,3‐d], the two preferred pharmacophores, were rationalized. Assimilation of ‐pyrimidine‐6‐carboxylate hybrids could be advantageous as a lead template for the development of new anti‐diabetic drugs.

show abstract

In vitro drug metabolism and pharmacokinetics of a novel thiazolidinedione derivative, a potential anticancer compound

Cited by 9 publications

References 23 publications

Novel Thiazolidinedione Linked 1,3,4-Oxadiazole Derivatives as AXL Inhibitors Targeting Breast Cancer: In-Silico Design, ADMET Screening, and MM-GBSA Binding Free Energy

Novel Thiazolidinedione Linked 1,3,4-Oxadiazole Derivatives as AXL Inhibitors Targeting Breast Cancer: In-Silico Design, ADMET Screening, and MM-GBSA Binding Free Energy

Untitled

Design, Synthesis, and Molecular Docking Studies of Integrated Benzylidenethiazolidine‐2,4‐Dione and Thieno[2,3‐d]pyrimidine‐6‐Carboxylate Derivatives as Potent Antidiabetic agents

Contact Info

Product

Resources

About