scholarly journals Understanding OxymaPure As A Peptide Coupling Additive. A Guide To New Oxyma Derivatives

Author(s):  
Srinivasa Rao Manne ◽  
Anamika Sharma ◽  
Andrius Sazonovas ◽  
Ayman El-Faham ◽  
Beatriz G de la Torre ◽  
...  

Abstract An in-silico study, using the GALAS algorithm available in ACD/Percepta, was performed to calculate the pKa(s) of the various oximes with potential application as peptide coupling additives. Among the known oximes and predicted structures, OxymaPure is superior based on the pKa values calculated, confirming the results described in the literature and validating this algorithm for further uses in that field. Among the non-described oximes, based on pKa calculation, ethyl 2-(hydroxyimino)-2-nitroacetate seems to be a potential candidate to be used as an additive during peptide coupling.

2021 ◽  
Author(s):  
Janine Naß ◽  
Thomas Efferth

Abstract Introduction Depression is responsible for 800 000 deaths worldwide, a number that will rise significantly due to the COVID-19 pandemic. Affordable novel drugs with less severe side effects are urgently required. We investigated the effect of withanone (WN) from Withania somnifera on the serotonin system of wild-type and knockout Caenorhabditis elegans strains using in silico, in vitro, and in vivo methods. Methods WN or fluoxetine (as positive control drug) was administered to wild-type (N2) and knockout C. elegans strains (AQ866, DA1814, DA2100, DA2109, and MT9772) to determine their effect on oxidative stress (Trolox, H2DCFDA, and juglone assays) on osmotic stress and heat stress and lifespan. Quantitative real-time RT-PCR was applied to investigate the effect of WN or fluoxetine on the expression of serotonin receptors (ser-1, ser-4, ser-7) and serotonin transporter (mod-5). The binding affinity of WN to serotonin receptors and transporter was analyzed in silico using AutoDock 4.2.6. Results WN scavenged ROS in wild-type and knockout C. elegans and prolonged their lifespan. WN upregulated the expression of serotonin receptor and transporter genes. In silico analyses revealed high binding affinities of WN to Ser-1, Ser-4, Ser-7, and Mod-5. Limitations Further studies are needed to prove whether the results from C. elegans are transferrable to mammals and human beings. Conclusion WN ameliorated depressive-associated stress symptoms by activating the serotonin system. WN may serve as potential candidate in developing new drugs to treat depression.


2020 ◽  
Vol 173 ◽  
pp. 104668 ◽  
Author(s):  
Diana Montes-Grajales ◽  
Henry Puerta-Guardo ◽  
Diego A. Espinosa ◽  
Eva Harris ◽  
William Caicedo-Torres ◽  
...  

2010 ◽  
Vol 25 (1) ◽  
pp. 21-30 ◽  
Author(s):  
Cristina Rodríguez-Rodríguez ◽  
Albert Rimola ◽  
Jorge Alí-Torres ◽  
Mariona Sodupe ◽  
Pilar González-Duarte

Author(s):  
Mutangana Dieudonne ◽  
Musafili Narcisse ◽  
Nyurahayo Jean Gaetan ◽  
Munyampundu Jean Pierre

Melanin concentrating hormone receptor 1 is a G-protein coupled protein receptor expressed in the lateral hypothalamus and zona incerta, part of the nervous system that regulates feeding behavior and energy homeostasis. It is involved in the stimulation of appetite, this was seen when synthetic MCHR1 or MCH was administered to mice and it resulted in induced obesity due to the enhanced feeding. Many researchers have successfully find out the functions of several proteins, using computational approach. It is in this context that in this study the structural function of melanin concentrating hormone receptor 1 through docking studies has been done to make sure that those who are working to address the problem of obesity while trying to discover the effective drugs gain much insight about this receptor. The in silico methods have been used to predict the model of melanin concentrating hormone receptor 1. The template used for model prediction was human delta opioid receptor with the accession number 4N6H. The predicted model has been evaluated and found to be of good quality. Docking was done to investigate the interaction between the ligand; a bifunctional peptide ‘1-oleoyl-r-glycerol’ and the predicted model of melanin concentrating hormone receptor 1 which showed that fourteen residues interacted between the predicted model and ligand. Among interacting residues, it was realized that some of them are involved in sugar metabolism. Thus this study suggests a potential candidate for drug design against cancer and diabetes. Keywords: obesity, MCHR-1, docking, structural function, 3D structure, phylogenetic analysis, interacting residues


2020 ◽  
Vol 27 (2) ◽  
pp. 158-167 ◽  
Author(s):  
Rao Sohail Ahmad Khan ◽  
Zainab Ali ◽  
Adnan Khan Niazi ◽  
James C. Carolan ◽  
Thomas L. Wilkinson

Background: Sheath or gelling saliva, secreted during feeding by aphids, is a hard material that supports the piercing mouthparts and remains in the plant after feeding. Solidification or gelling of the saliva might be due to the composition of amino acids in the constituent proteins, many of which probably interact with plant defenses. Objective : The complete complement of proteins in the gelling saliva are still unknown, although one sheath protein (SHP) has previously been identified as a potential candidate protein to control aphid feeding, but its structure and its physiochemical role remains obscure. The current study provides structural information and biochemical properties of the aphid sheath protein. Methods: The Sheath protein encoding gene was amplified from cDNA of the pea aphid (Acyrthosiphon pisum) through PCR using specific gene primers. Sequence was in silico characterized by using EXPASY, Berkeley Drosophila Genome Project (BDGP) Neural Network Promoter Prediction, BioEdit, Mega7, ProtParam, Phyre server, 3D LigandSite SMART, MEME and GSDS programs, available online. Results: BLASTp analysis revealed that the sequenced gene was identical (100%) to the sequence from Acyrthosiphon pisum, with 87% identity to Metpolophium dirhodum and 84% identity to Sitobion avenae. Phylogenetically monocot feeders such as M. dirhodum and S. avenae are in a sister taxa to dicot feeders. In silico analysis of the sequence revealed that sheath protein has a molecular weight of 144 kDa and 50% of the protein is composed of only six amino acids, i.e., threonine, serine, aspartic acid, glutamic acid, isoleucine and tyrosine. The computed IP value revealed that sheath protein is acidic in nature. Ligand binding sites for sheath protein were predicted on residues 1123 and 1125 (isoleucine and glutamine, respectively). Metallic heterogens are also present in sheath protein that are iron, zinc and magnesium, respectively. Conclusion : It is conceivable that variation in the salivary gene sequences may reveal important biological information of relevance to the insect-plant interaction. Further exploration of insect salivary proteins, their composition and structure will provide powerful information, especially when these proteins are interacting with plant proteins, and specific information about the sheath protein, which is interacting with plants at a molecular/cellular level, will be important to progress strategies aimed specifically against sucking pests such as aphids.


Author(s):  
Neetu Agrawal ◽  
Shilpi Pathak ◽  
Ahsas Goyal

: The entire world has been in a battle against the COVID-19 pandemic since its first appearance in December 2019. Thus researchers are desperately working to find an effective and safe therapeutic agent for its treatment. The multifunctional coronavirus enzyme papain-like protease (PLpro) is a potential target for drug discovery to combat the ongoing pandemic responsible for cleavage of the polypeptide, deISGylation, and suppression of host immune response. The present review collates the in silico studies performed on various FDA-approved drugs, chemical compounds, and phytochemicals from various drug databases and represents the compounds possessing the potential to inhibit PLpro. Thus this review can provide quick access to a potential candidate to medicinal chemists to perform in vitro and in vivo experiments who are thriving to find the effective agents for the treatment of COVID-19.


Molecules ◽  
2016 ◽  
Vol 21 (8) ◽  
pp. 997 ◽  
Author(s):  
Soundharrajan Ilavenil ◽  
Da Kim ◽  
Srisesharam Srigopalram ◽  
Mariadhas Arasu ◽  
Kyung Lee ◽  
...  

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