scholarly journals Molecular docking analysis of stevioside with AKT and PPARγ

2021 ◽  
Vol 17 (1) ◽  
pp. 283-288
Author(s):  
Abilasha Deenadayalan ◽  
Keyword(s):  
Hydrogen Bond ◽  
Molecular Docking ◽  
Docking Studies ◽  
Autodock Vina ◽  
Docking Analysis ◽  
Hydrogen Bond Interactions ◽  
Ppar Γ ◽  
Molecular Docking Analysis

Stevioside is a diterpenoid glycoside consisting of an aglycone (steviol) and three glucose molecules. It is commonly used as an anti-hyperglycemic food because of its non-caloric property. Therefore, it is of interest to document the interactions of stevioside with AKT & PPAR-γ proteins using Autodock Vina PyRx docking techniques. Results of the docking studies indicate that stevioside had more than two hydrogen bond interactions with the AKT and PPAR γ protein for further consideration.

scholarly journals IN SILICO DESIGN OF POTENTIAL 1, 5-BENZOTHIAZEPINE DERIVATIVES AS AN ANTI - CONVULSANT AGENT BY MOLECULAR DOCKING STUDIES

2019 ◽  
pp. 29-36
Author(s):  
Parjane Smita ◽  
Kunkulol Rahul ◽  
Nandal Dattatray
Keyword(s):  
Hydrogen Bond ◽  
Docking Studies ◽  
Hydrogen Bond Interaction ◽  
Docking Analysis ◽  
Hydrogen Bond Interactions ◽  
Binding Score ◽  
Anticonvulsant Agent ◽  
Significant Area ◽  
Patients With Epilepsy ◽  
2D And 3D

Epilepsy is characterized by the presence of recurrent seizures. A seizure can be defined as “an episodic disturbance of movement, feeling, or consciousness caused by sudden synchronous, inappropriate, and excessive electrical discharges in the cerebral cortex”. One in every three patients with epilepsy is probable to be severely disabled. It is continuing this scenario as an attempt to develop potent and nontoxic anti-convulsant agents. Recently the discovery of benzothiazepine derivatives as an anticonvulsant agent is a significant area for research in medicinal chemistry as it is free from all side effects which is shown by a developed as an anticonvulsant agent. In this paper, we have presented results of 2D, and 3D docking poses studies of a series of 300 (Three series) molecules containing 1,5-benzothiazepine pharmacophore as anti-convulsant agents. Docking analysis was utilized to predict the mechanism of action of the designed derivatives for anticonvulsant potential. All the molecules exhibited a binding score in the range of -82.61 to - 118.25 kcal/mol. Most active molecules from Series 1, 2 and 3 exhibited hydrogen bond interactions with LEU282B, LEU282B and LEU282B. Also for the selected standard sodium phenytoin showed the hydrogen bond interaction with LYS637A. It was noted that the docking score of 1a to 10a, 101b to 110b and 201c to 210c was almost the same as that of selected standard sodium phenytoin. The protein showed hydrogen bonding with all synthesized compound showed potential against epilepsy with GABA nergic mechanism.  Keywords: Anti-convulsant; 1,5-benzothiazepine; V-Life MDS 4.3.

scholarly journals Molecular docking analysis of furfural and isoginkgetin with heme oxygenase I and PPARγ

2021 ◽  
Vol 17 (2) ◽  
pp. 356-362
Author(s):  
Preetha Santhakumar ◽  
Keyword(s):  
Molecular Docking ◽  
Cascade Process ◽  
Docking Analysis ◽  
Target Proteins ◽  
Hydrogen Bond Interactions ◽  
Tnf Α ◽  
Anti Inflammatory ◽  
Factor Α ◽  
Necrosis Factor ◽  
Molecular Docking Analysis

Inflammatory is cascade process triggered by pro-inflammatory cytokines and anti-inflammatory. In the present study anti-inflammatory activity of Stachydrine and Sakuranetin were studied against the inflammatory target proteins IL-6 and TNF-α by using molecular docking analysis. Both compounds showed the good binding with selected target proteins. Compared to Sakuranetin, the Stachydrine have lowest binding energy and good hydrogen bond interactions. Hence results of study indicated that Stachydrine possessed high and specific inhibitory activity on tumor necrosis factor-α and interleukin-6.

scholarly journals In silico molecular docking studies of some phytochemicals against peroxisome-proliferator activated receptor gamma (PPAR-γ)

2018 ◽  
Vol 5 (2) ◽  
pp. 001-005
Author(s):  
H. A. Ahmed ◽  
I. Y. Alkali
Keyword(s):  
Molecular Docking ◽  
Insulin Sensitivity ◽  
Binding Affinity ◽  
Docking Studies ◽  
Peroxisome Proliferator ◽  
Autodock Vina ◽  
Peroxisome Proliferator Activated Receptor ◽  
Standard Drug ◽  
Molecular Docking Studies ◽  
Ppar Γ

Peroxisome Proliferator-Activated Receptor-γ (PPAR-γ) is a ligand-activated transcription factor and a member of the nuclear receptor superfamily that regulate the gene expression of proteins involved in glucose, lipid metabolism, adipocyte proliferation and differentiation and insulin sensitivity. Thiazolidinediones (TZDs) are one important class of synthetic agonists of PPAR-γ. TZDs are antidiabetic agents that target adipose tissue and improve insulin sensitivity, and they are currently being used in the treatment of type 2 diabetes. The study was carried out in order to discover new phytochemicals that have the ability to stimulate the PPAR-γ using molecular docking studies. AutoDock vina was used as molecular-docking tool in order to carry out the docking simulations. Nine phytochemicals namely plumbagin, quercetin, isovitexin, mangiferin, syringin, lupe-20-ene-3-one, purine 2, 6-dione, diosmetin and β sitosterol and pioglitazone a standard drug were docked against PPAR-γ using AutoDock vina and the results were analyzed using binding affinity. The results revealed that the compounds have significant binding affinity towards the PPAR-γ comparable to pioglitazone the standard drug. Based on the findings of this study these phytochemicals can serve as source of antidiabetic drugs via the mechanism of inhibition of PPAR-γ.

scholarly journals Molecular docking studies of deacetylbisacodyl with intestinal sucrase-maltase enzyme

2017 ◽  
Vol 2 (12) ◽  
pp. 191 ◽  
Author(s):  
Ramchander Merugu ◽  
Uttam Kumar Neerudu ◽  
Karunakar Dasa ◽  
Kalpana V. Singh
Keyword(s):  
Hydrogen Bond ◽  
Molecular Docking ◽  
Electrostatic Interactions ◽  
Docking Studies ◽  
Amino Acid Residues ◽  
Interaction Study ◽  
Ligand Interaction ◽  
Docking Analysis ◽  
Protein Ligand Interaction ◽  
Intestinal Sucrase

Molecular docking of sucrase-isomaltase with ligand deacetylbisacodyl when subjected to docking analysis using docking server, predicted in-silico result with a free energy of -3.36 Kcal/mol which was agreed well with physiological range for protein-ligand interaction, making bisacodyl probable potent anti-isomaltase molecule. According to docking server Inhibition constant is 5.98Mm. which predicts that the ligand is going to inhibits enzyme and result in a clinically relevant drug interaction with a substrate for the enzyme. Hydrogen bond with bond length 3.45is formed between Pro 64 (A) of target and of ligand, which is again indicative of the docking between target and ligand. Excellent electrostatic interactions of polar, hydrophobic, pi-pi and Van der walls are observed. The proteinligand interaction study showed 6 amino acid residues interaction with the ligand.

scholarly journals Bioactive Aporphine Alkaloids from the Roots of Artabotrys spinosus: Cholinesterase Inhibitory Activity and Molecular Docking Studies

2018 ◽  
Vol 13 (10) ◽  
pp. 1934578X1801301
Author(s):  
Jirapast Sichaem ◽  
Santi Tip-pyang ◽  
Kiattisak Lugsanangarm
Keyword(s):  
Molecular Docking ◽  
Inhibitory Activity ◽  
Mixed Mode ◽  
Docking Studies ◽  
Experimental Results ◽  
Docking Analysis ◽  
Molecular Docking Studies ◽  
Cholinesterase Inhibitory Activity ◽  
Inhibitory Activities ◽  
Molecular Docking Analysis

Six aporphine alkaloids (1–6) were isolated from Artabotrys spinosus roots based on bioassay-guided fraction and chromatographic methods. All isolated alkaloids were evaluated for their cholinesterase (ChEs) inhibitory activities, in which compounds 4 and 6 exhibited the highest activity toward butyrylcholinesterase (BChE) and acetylcholinesterase (AChE), respectively. The Lineweaver-Burk plots suggested that 4 and 6 were mixed mode inhibitors toward BChE and AChE enzymes, respectively. In addition, the experimental results were also confirmed by molecular docking analysis. This information can help in designing a new inhibitor in the class of aporphine alkaloids in against Alzheimer's disease.

scholarly journals Mechanism of Cordyceps Cicadae in Treating Diabetic Nephropathy Based on Network Pharmacology and Molecular Docking Analysis

2021 ◽  
Vol 2021 ◽  
pp. 1-10
Author(s):  
Yi Qian ◽  
Xin Sun ◽  
Xin Wang ◽  
Xin Yang ◽  
Mengyao Fan ◽  
...  
Keyword(s):  
Diabetic Nephropathy ◽  
Molecular Docking ◽  
Docking Studies ◽  
New Drugs ◽  
Network Pharmacology ◽  
Active Components ◽  
Docking Analysis ◽  
Discovery Studio ◽  
Cordyceps Cicadae ◽  
Molecular Docking Analysis

Objective. To systematically study the mechanism of cordyceps cicadae in the treatment of diabetic nephropathy (DN) with the method of network pharmacology and molecular docking analysis, so as to provide theoretical basis for the development of new drugs for the treatment of DN. Methods. TCMSP, Symmap, PubChem, PubMed, and CTD database were used to predict and screen the active components and therapeutic targets for DN. The network of active components and targets was drawn by Cytoscape 3.6.0, the protein-protein interaction (PPI) was analyzed by the STRING database, and the DAVID database was used for the enrichment analysis of intersection targets. Molecular docking studies were finished by Discovery Studio 3.5. Results. A total of 36 active compounds, including myriocin, guanosine, and inosine, and 378 potential targets of cordyceps cicadae were obtained. PPI network analysis showed that AKT1, MAPK8, and TP53 and other targets were related to both cordyceps cicadae and DN. GO and KEGG pathway analysis showed that these targets were mostly involved in R-HSA-450341, 157.14-3-3 cell cycle, and PDGF pathways. Docking studies suggested that myriocin can fit in the binding pocket of two target proteins (AKT1 and MAPK8). Conclusion. Active ingredients of cordyceps cicadae such as myriocin may act on DN through different targets such as AKT1, MAPK8, and TP53 and other targets, which can help to develop innovative drugs for effective treatment of DN.

scholarly journals Molecular docking analysis of stachydrine and sakuranetin with IL-6 and TNF-α in the context of inflammation

2021 ◽  
Vol 17 (2) ◽  
pp. 348-355
Author(s):  
Lavanya Prathap ◽  
Keyword(s):  
Molecular Docking ◽  
Cascade Process ◽  
Docking Analysis ◽  
Target Proteins ◽  
Hydrogen Bond Interactions ◽  
Tnf Α ◽  
Anti Inflammatory ◽  
Factor Α ◽  
Necrosis Factor ◽  
Molecular Docking Analysis

Inflammatory is cascade process triggered by pro-inflammatory cytokines and anti-inflammatory. In the present study anti-inflammatory activity of Stachydrine and Sakuranetin were studied against the inflammatory target proteins IL-6 and TNF-α by using molecular docking analysis. Both compounds showed the good binding with selected target proteins. Compared to Sakuranetin, the Stachydrine have lowest binding energy and good hydrogen bond interactions. Hence results of study indicated that Stachydrine possessed high and specific inhibitory activity on tumor necrosis factor-α and interleukin-6.

Molecular Docking Studies of Indolyl-Benzodioxyl-Chalcone, Pyrrolyl-Benzodioxyl- Chalcone, and Thiophenyl-Benzodioxyl-Chalcone as an Antimalarial Agent

2021 ◽  
Vol 874 ◽  
pp. 136-142
Author(s):  
Kamilia Mustikasari ◽  
Joshua Eka Harap ◽  
Tanto Budi Susilo ◽  
Noer Komari
Keyword(s):  
Hydrogen Bond ◽  
Molecular Docking ◽  
Binding Affinity ◽  
Docking Studies ◽  
Kcal Mole ◽  
Docking Simulations ◽  
Drug Candidates ◽  
Hydrogen Bond Interactions ◽  
New Compounds ◽  
Native Ligand

The drug resistance condition of P. falciparum pose a major challenge in the fight against malaria. This prompts a comprehensive research in an effort to discover new drug candidates. Therefore, chalcone was modified into 24 new compounds, including indolyl-benzodioxyl-chalcone, pyrrolyl-benzodioxyl-chalcone, and thiophenyl-benzodioxyl-chalcone in the course of this study. Moreover, these compounds are commercial malaria mediciations screened for their inhibitory activity using molecular docking simulations. Subsequent results of combined indolyl-benzodioxyl-chalcone and PfDHFR-TS showed the intrinsic indolyl components produced stronger interactions referenced to pyrrolyl-benzodioxyl-chalcone, thiophenyl-benzodioxyl-chalcone, and chloroguanide. Under these circumstances, intense PfDHFR-TS-indolyl-benzodioxyl-chalcone complex was produced with lower binding affinity values (-7.32 to -8.43 kcal/mole) referenced to PfDHFR-TS-pyrrolyl-benzodioxyl-chalcone (-6.38 to -6.68 kcal/mole), PfDHFR-TS-Thiophenyl-benzodioxyl-chalcone (-6.47 to -6.52 kcal/mole), and PfDHFR-TS-chloroguanide (-6.75 kcal/mole). Furthermore, the hydrogen bond interactions developed by indolyl-benzodioxyl-chalcone (7-10) are observably similar to standard chloroguanide compounds and WR99210. These compounds also possess a binding affinity similar to WR99210 (native ligand) and are expected to be potentially anti-malarial candidates.

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