Insilico Activity Prediction of Thiazolidinediones Derivatives

krishna, P. Navya; Mohite, T Mukesh

doi:10.5958/2231-5675.2018.00007.8

Asian Jour. Pharmac. Anal.

2018

DOI: 10.5958/2231-5675.2018.00007.8

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Insilico Activity Prediction of Thiazolidinediones Derivatives

P. Navya krishna¹,

T Mukesh Mohite²

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Cited by 3 publications

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A Mechanistic approach of Peroxisome Proliferator-Activated Receptors and its subtypes on Clinical and preclinical model of Neurodegenerative disorders

Avarachan

Augustine

Shinde

et al. 2021

RJPT

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Peroxisome proliferator-activated receptors (PPARs) are ligand-activated transcription factors, belonging to the nuclear receptor family, which has high expression of three structurally homologous PPARs isotypes (PPARα, PPARβ/δ, and PPARγ) in brain. Several studies have discovered role of PPARs in oxidative stress, mitochondrial dysfunction, neuroinflammation and production of the toxic proteins in various neurodegenerative disorders such as Parkinson disease, Alzheimer’s disease, Huntington disease, Amyotrophic Lateral Sclerosis, Multiple sclerosis etc. Currently available drugs provide symptomatic relief, but disease progression cannot be stopped, because of their unclear molecular approach. The ability of PPAR to modulate the pathways involved in these conditions paved a path for future studies. Due to increasing challenges to treat central nervous system related disorders, hence PPARs have attracted much attention nowadays. In this review, we discussed various mechanisms of PPARs subtypes in neurodegenerative disorders. We congregate the molecular evidences which support PPARs as a therapeutic target to treat neurodegenerative disorders from preclinical and clinical studies and provide a basis for the potential therapeutic use of PPAR ligands in human diseases.

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A Mechanistic approach of Peroxisome Proliferator-Activated Receptors and its subtypes on Clinical and preclinical model of Neurodegenerative disorders

Avarachan

Augustine

Shinde

et al. 2021

RJPT

View full text Add to dashboard Cite

show abstract

In Silico Study of Centella asiatica Derivatives as Antioxidant: Enhancer of Superoxide Dismutase and Glutathione Peroxidase Activity

Legiawati

Fadilah

Bramono

et al. 2023

RJPT

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Superoxide dismutase (SOD) and glutathione peroxidase (GPx) are both parts of the enzymatic line in the antioxidant framework which changes anion superoxide to a more stable compound like oxygen (O2) and hydrogen peroxide (H2O2). Centella asiatica significantly shows antioxidant activity in several studies with comparable activity to ascorbic acid and butylated hydroxytoluene. This study assessed the antioxidant properties of Centella asiatica by studying its interaction with SOD and GPx. Active compounds of Centella asiatica were selected based on their interactions with SOD and GPx to determine which compounds reacted significantly. Significant interaction in the docking study was determined by the binding energy of each compound to the enzymes. Active compound of Centella asiatica had been proven to interact with both SOD and GPx. SOD bound with asiaticoside binding energy -10.2310 kcal/mol and madecassic acid binding energy -9.0518 kcal/mol. Based on protein residue, the majority of the protein bods into Gln 118. Both asiaticosside and madecassic acid bound to Gln118. Madasiatic acid and asiaticoside are bound to GPx with the lowest binding energy ligand, respectively -10.1232, -9.8082, and -8.5552 kcal/mol. Both madasiatic acid and asiaticoside had common binding residue of Arg189, Glu239, and Glu244.Our study conclude that the active compounds of Centella asiatica (asiaticoside, madecassic acid, and madasiatic acid) had proven to react significantly with SOD and GPx based on docking studies.

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In silico molecular docking against C-KIT Tyrosine Kinase and ADME studies of 3-Ethyl-2-(2,3,4-trifluoro-phenylimino)-thiazolidin-4-one derivatives

Kadam¹,

Mammen²,

Kadam³

et al. 2023

AJRC

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Thiazolidin-4-one derivatives have been hailed as “wonder nucleus” due to their profound biological activities. A number of derivatives with variable functional groups attached to the five-membered heterocyclic ring which have been synthesized and further subjected to molecular docking studies, against C-KIT Tyrosine kinase target protein (1T46). The interactions, binding and affinity variations due to differences in functional groups have been studied using ChemDraw Ultra 7.0, RCSB – Protein Data Bank, BIOVIA Discovery Studio Visualizer 2021, MGL AutoDock Tools, AutoDock Vina and Vina Split software. The docking studies showed good interaction of the synthesized molecules with the 1T46 target protein. The ADME studies of these molecules have also been studied to identify which of the synthesized molecules have the potential to cross the Human Intestinal lining (HIA), as well as the BBB barrier. Out of the 18 molecules studied, 12 of them showed good potential to be absorbed by the intestine out of which only one molecule was able to show potential to cross the BBB barrier. There were 4 molecules that could not cross both the barrier. These studies could reveal which functionalities present attached to the thiazolidin-4-one could assist in human intestinal absorption and the crossing of the BBB barrier.

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Insilico Activity Prediction of Thiazolidinediones Derivatives

Cited by 3 publications

References 0 publications

A Mechanistic approach of Peroxisome Proliferator-Activated Receptors and its subtypes on Clinical and preclinical model of Neurodegenerative disorders

A Mechanistic approach of Peroxisome Proliferator-Activated Receptors and its subtypes on Clinical and preclinical model of Neurodegenerative disorders

In Silico Study of Centella asiatica Derivatives as Antioxidant: Enhancer of Superoxide Dismutase and Glutathione Peroxidase Activity

In silico molecular docking against C-KIT Tyrosine Kinase and ADME studies of 3-Ethyl-2-(2,3,4-trifluoro-phenylimino)-thiazolidin-4-one derivatives

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