scholarly journals Mekanisme Katekin Sebagai Obat Antidislipidemia (Uji In Silico)

2018 ◽  
Vol 46 (3) ◽  
pp. 147-154 ◽  
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.  

scholarly journals In silico Study of the Interactions between Schiff Base Polyphenols and HPV 16 E6/E6AP/p53 complex

2021 ◽  
pp. 3973-3980
Author(s):  
Jeremiah I. Ogah ◽  
Olatunji M. Kolawole ◽  
Steven O. Oguntoye ◽  
Muhammed Mustapha Suleiman
Keyword(s):  
Molecular Docking ◽  
Anticancer Agents ◽  
In Silico ◽  
In Silico Analysis ◽  
Docking Study ◽  
Hydrogen Atoms ◽  
Molecular Docking Study ◽  
Hpv 16 ◽  
In Silico 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.

Determination of the Inhibitory Capacity on HMG-CoA Reductase Enzyme by Statins Using Molecular Docking Method

2018 ◽  
Vol 69 (4) ◽  
pp. 837-839
Author(s):  
Cristina Florescu ◽  
Luciana Teodora Rotaru ◽  
Renata Maria Varut ◽  
Gabriela Grigorasi ◽  
Roxana Kostici ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Study ◽  
Lipid Lowering ◽  
Receptor Interaction ◽  
Molecular Docking Study ◽  
Electronic Density ◽  
Hmg Coa Reductase ◽  
Partial Atomic Charges ◽  
Inhibitory Drug ◽  
Coa Reductase

Statins are a class of lipid-lowering medications that reduce cardiovascular disease and mortality in pacients who are at high risk. The molecular docking technique has become an increasingly important tool for drug discovery which help us understand the most stable conformations resulting from ligand-active site of the biological receptor interaction. Partial atomic charges was determined for each molecule showing that the interaction of statins with the receptor is through areas of increased electronic density. The present molecular docking study using Autodock 4.2 was conducted in order to achieve accurate predictions of the best way for bonding and minimum bonding energy, method being applied for five statins drugs as potential inhibitors of HMG-CoA reductase enzyme. The results highlight that simvastatin represent the best inhibitory drug of HMG-CoA reductase enzyme, because the complex simvastatin-enzyme has the lowest binding energy value.

EVALUATION OF IN-SILICO ANTICANCER POTENTIAL OF PYRETHROIDS: A COMPARATIVE MOLECULAR DOCKING STUDY

2015 ◽  
Author(s):  
Manik Ghosh ◽  
Kamal Kant ◽  
Anoop Kumar ◽  
Padma Behera ◽  
Naresh Rangra ◽  
...  
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Study ◽  
Molecular Docking Study

scholarly journals Synthesis, Characterization, in vitro Antimicrobial Evaluation and in silico Molecular Docking and ADME Prediction of 4-Chlorophenyl Furfuran Derivatives bearing Pyrazole Moieties

2020 ◽  
Vol 32 (6) ◽  
pp. 1482-1490
Author(s):  
Manju Mathew ◽  
Raja Chinnamanayakar ◽  
Ezhilarasi Muthuvel Ramanathan
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Study ◽  
Docking Studies ◽  
Moderate Activity ◽  
Molecular Docking Study ◽  
Adme Prediction ◽  
Antimicrobial Studies ◽  
In Silico Molecular Docking

A series of 1-(5-(5-(4-chlorophenyl)furan-2-yl)-4,5-dihyropyrazol-1-yl ethanone (5a-h) was synthesized through E-(3-(5-(4-chloro-phenyl)furan-2-yl)-1-phenylprop-2-en-1-one (3a-h) with hydrazine monohydrate and sodium acetate. Totally, eight compounds were synthesized and their structures were elucidated by infrared, 1H & 13C NMR, elemental analysis, antimicrobial studies, in silico molecular docking studies and also in silico ADME prediction. Antimicrobial studies of the synthesized compounds showed good to moderate activity against the all the stains compared with standard drugs. in silico Molecular docking study was carried out using bacterial protein and BC protein. Synthesized compounds (5a-h) showed good docking score compared with ciprofloxacin. Antimicrobial study was carried out for 4-chlorophenyl furfuran pyrazole derivatives (5a-h). The results of assessment of toxicities, drug likeness and drug score profiles of compounds (5a-j) are promising

Sign in / Sign up

Export Citation Format

Share Document