scholarly journals MOLECULAR DOCKING OF ANTITRYPANOSOMAL INHIBITORS FROM EUCALYPTUS TERETICORNIS FOR SLEEPING SICKNESS

2019 ◽  
pp. 191-195
Author(s):  
AARTHI RASHMI B ◽  
HARISHCHANDER A ◽  
PRIYANKA K ◽  
VASANTH NIRMAL BOSCO
Keyword(s):  
Hydrogen Bond ◽  
Molecular Docking ◽  
Binding Energy ◽  
Sleeping Sickness ◽  
Betulonic Acid ◽  
Eucalyptus Tereticornis ◽  
Hydrogen Bond Interaction ◽  
Hydrogen Bond Interactions ◽  
Bond Interaction ◽  
Pure Compounds

Objectives: This study aims to investigate the antitrypanosomal inhibitors of Eucalyptus tereticornis for sleeping sickness through molecular docking and studies on Absorption distribution metabolism excursion and toxicology (ADMET). Methods: In silico molecular docking in ArgusLab software and ADMET analysis in AdmetSAR software was performed for the antitrypanosomal inhibitors of E. tereticornis for sleeping sickness. Results: Interactions were studied for the ten proteins responsible for sleeping sickness with the 50 antitrypanosomal inhibitors of E. tereticornis. Docking was performed to see the interaction and the best binding energy of compounds with the proteins involved in sleeping sickness. The docking scores were highest for betulonic acid with −15.66 kcal/mol followed by euglobal with −12.24 kcal/mol, B-pinene with −10.313 kcal/mol, A-pinene with −10.3418 kcal/mol, and the least docking score for P-cymene with −10.6045 kcal/mol. Docking results showed that only betulonic acid and euglobal showed that hydrogen bond interaction was as b-pinene, a-pinene, and p-cymene yielded no hydrogen bond interactions so we will be taking the former docking results for further studies. The best docking result was shown by betulonic acid with trypanothione reductase giving binding energy of −15.66 kcal/mol with hydrogen bond interaction of 2.9, so this result was taken for further analysis. Conclusion: The results of the compound extracted from E. tereticornis will become physiological relevant only when (i) the pure compounds of this plant is available in large quantities; (ii) the Eucalyptus is biochemically stabilized to avoid degradation and enhance absorption in the gastrointestinal tract; and (iii) special delivery methods for this drug to reach the areas of treatment. In this work, the efficacy of E. tereticornis to act against trypanosomal protein was initiated and thus further research in this process would help us to take full advantage of the remedial effects of the compounds extracted from this plant.

scholarly journals Atomic-level insights into the activation of nitrogen via hydrogen-bond interaction toward nitrogen photofixation

Chem ◽  
2021 ◽  
Author(s):  
Yue Xin ◽  
Sanmei Wang ◽  
Haibo Yuan ◽  
Tingting Hou ◽  
Wenkun Zhu ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Atomic Level ◽  
Hydrogen Bond Interaction ◽  
Bond Interaction

Fine-tuning of microsolvation and hydrogen bond interaction regulates substrate channelling in the course of flavonoid biosynthesis

2016 ◽  
Vol 18 (15) ◽  
pp. 10337-10345 ◽  
Author(s):  
Julien Diharce ◽  
Jérôme Golebiowski ◽  
Sébastien Fiorucci ◽  
Serge Antonczak
Keyword(s):  
Hydrogen Bond ◽  
Natural Compounds ◽  
Flavonoid Biosynthesis ◽  
Fine Tuning ◽  
Efficient Production ◽  
Substrate Channeling ◽  
Metabolite Formation ◽  
Hydrogen Bond Interaction ◽  
Bond Interaction ◽  
Substrate Channelling

In the course of metabolite formation, some multienzymatic edifices, the so-called metabolon, are formed and lead through substrate channeling to a more efficient production of the natural compounds.

scholarly journals Antifungal Activity of Phenyl Derivative of Pyranocoumarin fromPsoralea corylifoliaL. Seeds by Inhibition of Acetylation Activity of Trichothecene 3-O-Acetyltransferase (Tri101)

2012 ◽  
Vol 2012 ◽  
pp. 1-8 ◽  
Author(s):  
Sangeetha Srinivasan ◽  
D. V. L. Sarada
Keyword(s):  
Hydrogen Bond ◽  
Antifungal Activity ◽  
Defense Mechanism ◽  
Petroleum Ether Extract ◽  
Ligand Docking ◽  
Molecular Formula ◽  
Trichothecene Mycotoxin ◽  
Hydrogen Bond Interaction ◽  
Phenyl Derivative ◽  
Bond Interaction

Antifungal activity of petroleum ether extract ofPsoralea corylifoliaL. seed, tested againstFusariumsp. namely,Fusarium oxysporum, Fusarium moniliforme,andFusarium graminearum, was evaluated by agar well diffusion assay. The chromatographic fractionation of the extract yielded a new phenyl derivative of pyranocoumarin (PDP). The structure of the PDP was confirmed using spectroscopic characterization (GC-MS, IR, and NMR), and a molecular mass ofm/z414 [M-2H]+with molecular formula C27H28O4was obtained. The PDP had a potent antifungal activity with a minimum inhibitory concentration of 1 mg/mL againstFusariumsp. Molecular docking using Grid-Based Ligand Docking with Energetics (GLIDE, Schrodinger) was carried out with the Tri101, trichothecene 3-O-acetyltransferase, as target protein to propose a mechanism for the antifungal activity. The ligand PDP showed bifurcated hydrogen bond interaction with active site residues at TYR 413 and a single hydrogen bond interaction at ARG 402 with a docking score −7.19 and glide energy of −45.78 kcal/mol. This indicated a strong binding of the ligand with the trichothecene 3-O-acetyltransferase, preventing as a result the acetylation of the trichothecene mycotoxin and destruction of the “self-defense mechanism” of theFusariumsp.

scholarly journals Laminated Free Standing PEDOT:PSS Electrode for Solution Processed Integrated Photocapacitors via Hydrogen-Bond Interaction

2017 ◽  
Vol 4 (23) ◽  
pp. 1700704 ◽  
Author(s):  
Yingzhi Jin ◽  
Zaifang Li ◽  
Leiqiang Qin ◽  
Xianjie Liu ◽  
Lin Mao ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Free Standing ◽  
Hydrogen Bond Interaction ◽  
Solution Processed ◽  
Bond Interaction

scholarly journals Orientational Transitions of Liquid Crystal Driven by Hydrogen-Bond Interaction at the Liquid Crystal-Aqueous Interface

2015 ◽  
Vol 31 (9) ◽  
pp. 1733-1740 ◽  
Author(s):  
Zhi-Jian. LIAO ◽  
◽  
Zhen-Li. QIN ◽  
Si-Nan. DU ◽  
Si-Yu. LI ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Liquid Crystal ◽  
Hydrogen Bond Interaction ◽  
Bond Interaction ◽  
Orientational Transitions

Taming CL-20 through hydrogen bond interaction with nitromethane

CrystEngComm ◽  
2021 ◽  
Author(s):  
wenjin zhang ◽  
Lingxiang Bao ◽  
Teng Fei ◽  
penghao lv ◽  
Si-Ping Pang ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Molar Ratio ◽  
Hydrogen Bond Interaction ◽  
Bond Interaction

A novel cocrystal explosive of CL-20/nitromethane in a 1:2 molar ratio is synthesised. Because of the CL-20 molecules were in the ε conformation in the cocrystal, it has a high...

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