Molecular docking of chemotherapeutic agents to CYP3A4 in non-small cell lung cancer

Subhani, Syed; Jamil, Kaiser

doi:10.1016/j.biopha.2015.05.018

Cited by 25 publications

(10 citation statements)

References 84 publications

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“…Energy minimization was monitored with the root mean square deviation (RMSD) set to 0.5 and the force field environment to Optimize Potentials for Liquid Simulations 2005 (OPLS_2005) [38]. Then all molecules were assigned to “LiPrep” module (Schrödinger, LLC, New York, 2015) for preparation [39, 40]. The pH condition for ionization generation was set to 7.0 +/− 2.0 while the force field to be default OPLS_2005 as receptor preparation to avoid bonds crash.…”

Section: Methodsmentioning

confidence: 99%

Molecular docking, 3D-QSAR and structural optimization on imidazo-pyridine derivatives dually targeting AT1 and PPARγ

et al. 2017

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Telmisartan, a bifunctional agent of blood pressure lowering and glycemia reduction, was previously reported to antagonize angiotensin II type 1 (AT1) receptor and partially activate peroxisome proliferator-activated receptor γ (PPARγ) simultaneously. Through the modification to telmisartan, researchers designed and obtained imidazo-\pyridine derivatives with the IC50s of 0.49∼94.1 nM against AT1 and EC50s of 20∼3640 nM towards PPARγ partial activation. For minutely inquiring the interaction modes with the relevant receptor and analyzing the structure-activity relationships, molecular docking and 3D-QSAR (Quantitative structure-activity relationships) analysis of these imidazo-\pyridines on dual targets were conducted in this work. Docking approaches of these derivatives with both receptors provided explicit interaction behaviors and excellent matching degree with the binding pockets. The best CoMFA (Comparative Molecular Field Analysis) models exhibited predictive results of q2=0.553, r2=0.954, SEE=0.127, r2pred=0.779 for AT1 and q2=0.503, r2=1.00, SEE=0.019, r2pred=0.604 for PPARγ, respectively. The contour maps from the optimal model showed detailed information of structural features (steric and electrostatic fields) towards the biological activity. Combining the bioisosterism with the valuable information from above studies, we designed six molecules with better predicted activities towards AT1 and PPARγ partial activation. Overall, these results could be useful for designing potential dual AT1 antagonists and partial PPARγ agonists.

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Section: Methodsmentioning

confidence: 99%

Molecular docking, 3D-QSAR and structural optimization on imidazo-pyridine derivatives dually targeting AT1 and PPARγ

et al. 2017

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“…• Exploring DNA binding properties of some malignant tumor chemotherapeutic agents [4][5][6][7] (to identify the DNA binding site, to predict interactions between potential therapeutic compound and DNA, to assess the stability of DNA-complexes, and to establish correlations between structure and cytotoxicity).…”

Section: Pharmaceutical Applicationsmentioning

confidence: 99%

Introductory Chapter: Molecular Docking and Molecular Dynamics Techniques to Achieve Rational Drug Design

Stefaniu¹

2019

Molecular Docking and Molecular Dynamics

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“…Similarly, Iftikhar et al, [37] have analyzed the ligand binding sites in 4-aminobutyrate aminotransferase for docking with known analogues. Recently, many computational studies have been carried out this binding site analysis method in many kinds of target molecules [38,39]. Moreover, Vijayakumar et al, [40] has described that the potentiality of the binding site analysis in Maestro v 10.2, Schrodinger suite.…”

Section: Drugable Site Analysismentioning

confidence: 99%

Screening and identification of novel inhibitors against human 4-aminobutyrate-aminotransferase: A computational approach

Vijayakumar¹,

Kasthuri²,

Prabhu³

et al. 2018

Egyptian Journal of Basic and Applied Sciences

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4-Aminobutyrate aminotransferase (GABA) receptors are the key mediators of quick inhibitory synaptic transmission in the midpoint of the nervous system in mammalian. Dysfunction of GABA receptors contributes the genetic disorders and chronic neurological disorders include childhood absence epilepsy, juvenile myoclonic epilepsy, adolescent myoclonic epilepsy, and seizures. They get affected by mutations of GABA subunit genes from the brain. The neurological diseases of Huntington, Alzheimer, Epilepsy and Parkinsonism are affecting due to the mutation of GABA levels. Thus, this study has chosen 32 molecules from thirty-one medicinal plants, after which we executed significant computational approaches such as homology modeling, molecular docking and absorption, distribution, metabolism, and excretion (ADME). In the computational approaches, the analogue O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]pentofurano syl-(1-3) pentopyranosyl-(1-4)pentose showed the superior docking scores of À9.336 with well binding affinities. Moreover, the natural molecules rosmarinic acid, curcumin and mangiferin were close to that of superior one. Based on this scrutinizes, we concluded that the top ranking molecules can be considered as a suitable drug candidate for GABA causing problems.

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Molecular docking of chemotherapeutic agents to CYP3A4 in non-small cell lung cancer

Cited by 25 publications

References 84 publications

Molecular docking, 3D-QSAR and structural optimization on imidazo-pyridine derivatives dually targeting AT1 and PPARγ

Molecular docking, 3D-QSAR and structural optimization on imidazo-pyridine derivatives dually targeting AT1 and PPARγ

Introductory Chapter: Molecular Docking and Molecular Dynamics Techniques to Achieve Rational Drug Design

Screening and identification of novel inhibitors against human 4-aminobutyrate-aminotransferase: A computational approach

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