in silico Docking Analysis of Small Molecule Inhibitors from Nyctanthes arbor-tristis against Nipah Virus Infection

2019 ◽  
Vol 4 (4) ◽  
pp. 244-247
Author(s):  
Nayana Mohan ◽  
V. Meera ◽  
J. Soja ◽  
M.S. Latha
Keyword(s):  
Virus Infection ◽  
Early Stage ◽  
Nipah Virus ◽  
Docking Simulation ◽  
Severe Illness ◽  
Highly Pathogenic ◽  
Docking Analysis ◽  
Computational Docking ◽  
In Silico Docking ◽  
Biosafety Level

Nipah virus is a highly pathogenic paramyxovirus belonging to the genus Henipavirus, classified as Biosafety Level 4 (BSL4) agents. The virus causes severe illness characterized by encephalitis or respiratory disease in human. The case-lethality rate of Nipah was reported to be 70 % in India, since year 2001. Despite the high pathogenicity of virus, no therapeutics are currently approved for use in human. But, ribavirin, favipiravir and human mono clonal antibody was found to reduce the intensity in early stage. Medicinal plants serve as a rich source of therapeutically active compounds. Nyctanthus arbortristis Linn or pavizhamalli (Harsinger) is traditionally known to have activity against Nipha virus. In this study, therapeutic activity of phytochemicals arbortristoside A and arbortristoside C present in pavizhamalli plant against Nipha virus target was investigated by computational docking simulation. Computational docking analysis was performed using Schrodinger Suite. The phytochemicals arbortristoside A and arbortristoside C show promising binding affinity with the target Nipah virus than the reference drugs. Results of the study could be advantageous to develop a new lead molecule against Nipah virus infection.

scholarly journals Biological and Computational Studies for Dual Cholinesterases Inhibitory Effect of Zerumbone

Nutrients ◽  
2020 ◽  
Vol 12 (5) ◽  
pp. 1215 ◽  
Author(s):  
Jayeong Hwang ◽  
Kumju Youn ◽  
Yeongseon Ji ◽  
Seonah Lee ◽  
Gyutae Lim ◽  
...  
Keyword(s):  
Docking Simulation ◽  
Inhibitory Effect ◽  
Potential Effect ◽  
Van Der Waals Interactions ◽  
Inhibitory Effects ◽  
Computational Docking ◽  
In Silico Docking ◽  
Ic50 Values ◽  
Physiological Benefits

Acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) mediate the degradation of acetylcholine (ACh), a primary neurotransmitter in the brain. Cholinergic deficiency occurs during the progression of Alzheimer’s disease (AD), resulting in widespread cognitive dysfunction and decline. We evaluated the potential effect of a natural cholinesterase inhibitor, zerumbone, using in vitro target enzyme assays, as well as in silico docking and ADMET (absorption, distribution, metabolism, excretion, and toxicity) simulation. Zerumbone showed a predominant cholinesterase inhibitory property with IC50 values of 2.74 ± 0.48 µM and 4.12 ± 0.42 µM for AChE and BChE, respectively; however, the modes of inhibition were different. Computational docking simulation indicated that Van der Waals interactions between zerumbone and both the cholinesterases were the main forces responsible for its inhibitory effects. Furthermore, zerumbone showed the best physicochemical properties for both bioavailability and blood–brain barrier (BBB) permeability. Together, in the present study, zerumbone was clearly identified as a unique dual AChE and BChE inhibitor with high permeability across the BBB, suggesting a strong potential for its physiological benefits and/or pharmacological efficacy in the prevention of AD.

scholarly journals Inhibition of Nipah Virus Infection In Vivo: Targeting an Early Stage of Paramyxovirus Fusion Activation during Viral Entry

2010 ◽  
Vol 6 (10) ◽  
pp. e1001168 ◽  
Author(s):  
Matteo Porotto ◽  
Barry Rockx ◽  
Christine C. Yokoyama ◽  
Aparna Talekar ◽  
Ilaria DeVito ◽  
...  
Keyword(s):  
Virus Infection ◽  
Viral Entry ◽  
Early Stage ◽  
Nipah Virus

scholarly journals Anti-Ageing Potential of S. euboea Heldr. Phenolics

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3151
Author(s):  
Ekaterina-Michaela Tomou ◽  
Christina D. Papaemmanouil ◽  
Dimitrios A. Diamantis ◽  
Androniki D. Kostagianni ◽  
Paschalina Chatzopoulou ◽  
...  
Keyword(s):  
Ethyl Acetate ◽  
Early Stage ◽  
Chemical Constituents ◽  
Docking Simulation ◽  
In Vitro Study ◽  
2D Nmr ◽  
In Silico Docking ◽  
Hyaluronidase Activity ◽  
Bioactive Agents

In recent years, the use of Sideritis species as bioactive agents is increasing exponentially. The present study aimed to investigate the chemical constituents, as well as the anti-ageing potential of the cultivated Sideritis euboea Heldr. The chemical fingerprinting of the ethyl acetate residue of this plant was studied using 1D and 2D-NMR spectra. Isomeric compounds belonging to acylated flavone derivatives and phenylethanoid glycosides were detected in the early stage of the experimental process through 2D-NMR techniques. Overall, thirty-three known compounds were isolated and identified. Some of them are reported for the first time not only in S. euboea, but also in genus Sideritis L. The anti-ageing effect of the ethyl acetate residue and the isolated specialized products was assessed as anti-hyaluronidase activity. In silico docking simulation revealed the interactions of the isolated compounds with hyaluronidase. Furthermore, the in vitro study on the inhibition of hyaluronidase unveiled the potent inhibitory properties of ethyl acetate residue and apigenin 7-O-β-d-glucopyranoside. Though, the isomers of apigenin 7-O-p-coumaroyl-glucosides and also the 4′-methyl-hypolaetin 7-O-[6′′′-O-acetyl-β-d-allopyranosyl]-(1→2)-β-d-glucopyranoside exerted moderate hyaluronidase inhibition. This research represents the first study to report on the anti-hyaluronidase activity of Sideritis species, confirming its anti-inflammatory, cytotoxic and anti-ageing effects and its importance as an agent for cosmetic formulations as also anticancer potential.

scholarly journals Effect of Azadirachta indica Bio-Compounds against KpsM Protein of Acinetobacter baumannii

2021 ◽  
pp. 773-780
Author(s):  
V. Thiru Kumaran ◽  
A. S. Smiline Girija ◽  
P. P. Sankar Ganesh ◽  
J. Vijayashree Priyadharshini
Keyword(s):  
Binding Energy ◽  
Acinetobacter Baumannii ◽  
Azadirachta Indica ◽  
Nosocomial Infections ◽  
In Silico ◽  
Experimental Studies ◽  
Docking Simulation ◽  
Docking Analysis ◽  
In Silico Docking ◽  
Selection Of

Background: Acinetobacter baumannii was considered as a low priority pathogen earlier, and is been now reported as a priority pathogen causing nosocomial infections. Selection of natural compounds to target the organism is the need of the hour. Aim: This study is aimed to target the KpsM protein of A. baumannii with the bio-compounds from Azadirachta indica using in-silico docking analysis. Materials and Methods: KpsM protein was retrieved and optimisation of protein was done. After that optimization and ligand preparation was carried out. It was continued by molinspiration assessment of the molecular properties of selected compounds. It was followed by docking simulation and docking visualisation. Results: Out of the 7 compounds of Azadirachta indica, dihydro diisoeugenol is the best compound to act on the KpsM protein of Acinetobacter baumannii and a binding energy of -6.83Kcal/Mol. Conclusion: The findings of the study reports isoeugenol with more binding energy than other compounds towards the selected protein KpsM of Acinetobacter baumannii. However it requires further experimental studies to understand the mechanism of its actions and safety.

scholarly journals Development of an Acute and Highly Pathogenic Nonhuman Primate Model of Nipah Virus Infection

PLoS ONE ◽  
2010 ◽  
Vol 5 (5) ◽  
pp. e10690 ◽  
Author(s):  
Thomas W. Geisbert ◽  
Kathleen M. Daddario-DiCaprio ◽  
Andrew C. Hickey ◽  
Mark A. Smith ◽  
Yee-Peng Chan ◽  
...  
Keyword(s):  
Virus Infection ◽  
Nonhuman Primate ◽  
Nipah Virus ◽  
Nonhuman Primate Model ◽  
Primate Model ◽  
Highly Pathogenic

Novel Piperazine Amides of Cinnamic Acid Derivatives as Tyrosinase Inhibitors

2018 ◽  
Vol 16 (1) ◽  
pp. 36-44 ◽  
Author(s):  
Zehra Tuğçe Gür ◽  
Fatma Sezer Şenol ◽  
Suhaib Shekfeh ◽  
İlkay Erdoğan Orhan ◽  
Erden Banoğlu ◽  
...  
Keyword(s):  
Cinnamic Acid ◽  
Active Site ◽  
Agaricus Bisporus ◽  
Biological Activities ◽  
Docking Simulation ◽  
Cinnamic Acid Derivatives ◽  
In Silico Docking ◽  
Amide Derivatives ◽  
Tyrosinase Inhibitors ◽  
Further Development

Background: A series of novel cinnamic acid piperazine amide derivatives has been designed and synthesized, and their biological activities were also evaluated as potential tyrosinase inhibitors. Methods: Compounds 9, 11 and 17 showed the most potent biological activity (IC50 = 66.5, 61.1 and 66 µM, respectively). In silico docking simulation was performed to position compound 11 into the Agaricus bisporus mushroom tyrosinase’s active site to determine the putative binding interactions. Results and Conclusion: The results indicated that compound 11 could serve as a promising lead compound for further development of potent tyrosinase inhibitors.

Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90

2020 ◽  
Vol 0 (0) ◽  
Author(s):  
Joshua Oluwasegun Bamidele ◽  
George Oche Ambrose ◽  
Oluwaseun Suleiman Alakanse
Keyword(s):  
Molecular Docking ◽  
Liver Toxicity ◽  
Docking Study ◽  
Docking Studies ◽  
Molecular Docking Study ◽  
Docking Analysis ◽  
Computational Docking ◽  
Drug Candidates ◽  
Expression Rate ◽  
Client Proteins

AbstractHSP90 is observed as one of the copious molecular chaperones that play a key role in mediating appropriate folding, maturation, and firmness of many client proteins in cells. The expression rate of HSP90 in cancer cells is at a level of 2- to 10-fold higher than the 1- to 2-fold of its unstressed and healthy ones. To combat this, several inhibitors to HSP90 protein have been studied (such as geldanamycin and its derivative 17-AAG and 17-DMAG) and have shown some primary side effects including plague, nausea, vomiting, and liver toxicity, hence the search for the best-in-class inhibitor for this protein through in silico. This study is aimed at analyzing the inhibitory potency of oxypeucedanin-a furocoumarin derivations, which have been reported to have antipoliferative activity in human prostrate carcinoma DN145 cells, and three other drug candidates retrieved from the literature via computational docking studies. The results showed oxypeucedanin as the compound with the highest binding energy of −9.2 kcal/mol. The molecular docking study was carried out using PyRx, Auto Dock Vina option, and the target was validated to confirm the proper target and the docking procedure employed for this study.

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