In silico study of febuxostat analogs as inhibitors of xanthine oxidoreductase: A combined 3D-QSAR and molecular docking study

The rise in the incidence of cervical cancer globally has accentuate attention to the potential role of polyphenols as anticancer agents. Different studies have demonstrated the role of some polyphenols in altering Human Papillomavirus (HPV) carcinogenesis. Thus, this study was aimed at establishing the potentials of Schiff-based polyphenols from imesatin and satin as anticancer agents through in silico analysis. The polyphenols were synthesized and characterized using elemental analyses, spectroscopic analyses, UV-visible, Infrared, and Nuclear Magnetic Resonance (1H NMR and 13C, NMR). Molecular docking study of the polyphenols was carried out using Auto Dock Vina. The oncogenic E6 protein structure of HPV 16 was obtained from the protein bank (ID: 4XR8). The E6 proteins were prepared using AutoDock tools. Water molecules were removed from the protein molecules while hydrogen atoms were added. Also, the structures of Curcumin and Isomericitrin were obtained from PubChem. Results showed that three different Schiff based polyphenols were obtained from the synthesis; 3-(2’,4’-dimethoxy benzylidene hydrazono) indoline-2-one (DMBH), 3-(2’-hydroxy-4’-methoxy benzylidene hydrazono) indoline-2-one (HMBD), and 3-((4-4’-((2’’, 4’’-dimethoxy benzylidene amino) benzyl)phenyl)imino) indoline-2-one (DMBP). Higher ability of the docked polyphenols to bind to the E6/E6AP/p53 complex when compared to Curcumin was revealed. Also, results showed that the binding energy of Curcumin and Isomericitrin were -7.1kcal/mol and -8.4kcal/mol respectively while that of the polyphenols ranged from -7.4kcal/mol to -7.9kcal/mol. The molecular docking results of the polyphenols used in this study further confirm their potentials as strong anti-cancer agents.

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In silico exploration of aryl sulfonamide analogs as voltage-gated sodium channel 1.7 inhibitors by using 3D-QSAR, molecular docking study, and molecular dynamics simulations

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2018.10.009 ◽

2018 ◽

Vol 77 ◽

pp. 214-225 ◽

Cited By ~ 17

Author(s):

Mingxing Wang ◽

Ying Wang ◽

Dejiang Kong ◽

Hailun Jiang ◽

Jian Wang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Sodium Channel ◽

Molecular Dynamics Simulations ◽

In Silico ◽

3D Qsar ◽

Docking Study ◽

Molecular Docking Study ◽

Voltage Gated ◽

Dynamics Simulations

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In Silico Exploration of 1,7-Diazacarbazole Analogs as Checkpoint Kinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study, and Molecular Dynamics Simulations

Molecules ◽

10.3390/molecules21050591 ◽

2016 ◽

Vol 21 (5) ◽

pp. 591 ◽

Cited By ~ 5

Author(s):

Xiaodong Gao ◽

Liping Han ◽

Yujie Ren

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulations ◽

In Silico ◽

3D Qsar ◽

Docking Study ◽

Molecular Docking Study ◽

Checkpoint Kinase ◽

Checkpoint Kinase 1 ◽

Dynamics Simulations

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Mekanisme Katekin Sebagai Obat Antidislipidemia (Uji In Silico)

Buletin Penelitian Kesehatan ◽

10.22435/bpk.v46i3.899 ◽

2018 ◽

Vol 46 (3) ◽

pp. 147-154 ◽

Cited By ~ 1

Author(s):

Rosa Adelina

Keyword(s):

Molecular Docking ◽

In Silico ◽

Cholesterol Metabolism ◽

Ldl Receptor ◽

Docking Study ◽

Molecular Docking Study ◽

Hmg Coa Reductase ◽

Action Mechanisms ◽

In Silico Study ◽

Coa Reductase

Indonesia has a large biodiversity that can be used as a medicinal plant, one of that is Gambir. The high content of catechin in gambir has the potential to be an antidyslipidemic drug. The mechanism of catechin as antidyslipidemic drug can be traced using a molecular docking study which is one of the studies of the in silico study model used to filter compounds based on their mechanism of action against target proteins. In this study, the molecular docking of catechin was done using Molecular on Environment Software (MOE) to identify the affinity and interaction with HMG-CoA reductase and LDL enzymes that contribute to fat/cholesterol metabolism. The results of molecular docking showed that catechin interaction against HMG-CoA reductase and LDL receptor enzymes had Gibbs value of -6,5758 kcal/mol and -16,1709 kcal/mol, respectively. Potential catechin action mechanisms as antidyslipidemic use two pathways, inhibition of HMG-CoA reductase enzyme and increased LDL receptor. Abstrak Indonesia memiliki kekayaan hayati yang besar dan dapat dimanfaatkan sebagai tanaman obat, salah satunya gambir. Kandungan senyawa katekin yang tinggi dalam gambir berpotensi sebagai antidislipidemia. Mekanisme katekin sebagai antidislipidemia dapat ditelusuri menggunakan studi docking molekuler yang merupakan salah satu studi model studi in silico yang digunakan untuk menapis senyawa berdasarkan mekanisme kerjanya terhadap protein target. Pada penelitian ini senyawa katekin dilakukan docking secara molekuler dengan menggunakan Software Moleculer on Environtment (MOE) dengan tujuan untuk mengetahui daya afinitas dan interaksinya terhadap enzim HMG-CoA reduktase dan reseptor LDL yang berperan terhadap metabolisme kolesterol. Hasil docking molekuler menunjukkan bahwa interaksi katekin terhadap enzim HMG-CoA reduktase dan reseptor LDL memiliki nilai Gibbs masing-masing sebesar -6,5758 kacl/mol dan -16,1709 kcal/mol. Potensi mekanisme aksi katekin sebagai antidislipidemia menggunakan dua jalur yaitu penghambatan enzim HMG-CoA reduktase dan peningkatan reseptor LDL.

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