In silico identification of prolyl hydroxylase inhibitor by per‐residue energy decomposition‐based pharmacophore approach

2021 ◽  
Author(s):  
Mahesh Kumar Teli ◽  
Surendra Kumar ◽  
Dharmendra Kumar Yadav ◽  
Mi‐hyun Kim
Keyword(s):  
In Silico ◽  
Prolyl Hydroxylase ◽  
Energy Decomposition ◽  
In Silico Identification ◽  
Prolyl Hydroxylase Inhibitor

In silico identification of hydantoin derivatives: a novel natural prolyl hydroxylase inhibitor

2020 ◽  
pp. 1-15
Author(s):  
Mahesh Kumar Teli ◽  
Surendra Kumar ◽  
Dharmendra Kumar Yadav ◽  
Mi-hyun Kim
Keyword(s):  
In Silico ◽  
Prolyl Hydroxylase ◽  
Hydantoin Derivatives ◽  
In Silico Identification ◽  
Prolyl Hydroxylase Inhibitor

In Silico Identification of Novel Orthosteric Inhibitors of Sphingosine Kinase 1 (SK1)

2018 ◽  
Vol 19 (5) ◽  
pp. 430-444
Author(s):  
Ozge Bayraktar ◽  
Elif Ozkirimli ◽  
Kutlu O. Ulgen
Keyword(s):  
In Silico ◽  
Sphingosine Kinase ◽  
Sphingosine Kinase 1 ◽  
In Silico Identification

In Silico Identification and Molecular Characterization of Extracellular Cathepsin L Proteases from Giardia duodenalis

2020 ◽  
Vol 17 (4) ◽  
pp. 342-351
Author(s):  
Sergio A. Durán-Pérez ◽  
José G. Rendón-Maldonado ◽  
Lucio de Jesús Hernandez-Diaz ◽  
Annete I. Apodaca-Medina ◽  
Maribel Jiménez-Edeza ◽  
...  
Keyword(s):  
In Silico ◽  
Cathepsin L ◽  
Three Dimensional ◽  
Giardia Duodenalis ◽  
Evolutionary Genetics ◽  
Extracellular Proteins ◽  
In Silico Identification ◽  
Dimensional Models ◽  
Three Dimensional Models

Background: The protozoan Giardia duodenalis, which causes giardiasis, is an intestinal parasite that commonly affects humans, mainly pre-school children. Although there are asymptomatic cases, the main clinical features are chronic and acute diarrhea, nausea, abdominal pain, and malabsorption syndrome. Little is currently known about the virulence of the parasite, but some cases of chronic gastrointestinal alterations post-infection have been reported even when the infection was asymptomatic, suggesting that the cathepsin L proteases of the parasite may be involved in the damage at the level of the gastrointestinal mucosa. Objective: The aim of this study was the in silico identification and characterization of extracellular cathepsin L proteases in the proteome of G. duodenalis. Methods: The NP_001903 sequence of cathepsin L protease from Homo sapienswas searched against the Giardia duodenalisproteome. The subcellular localization of Giardia duodenaliscathepsin L proteases was performed in the DeepLoc-1.0 server. The construction of a phylogenetic tree of the extracellular proteins was carried out using the Molecular Evolutionary Genetics Analysis software (MEGA X). The Robetta server was used for the construction of the three-dimensional models. The search for possible inhibitors of the extracellular cathepsin L proteases of Giardia duodenaliswas performed by entering the three-dimensional structures in the FINDSITEcomb drug discovery tool. Results: Based on the amino acid sequence of cathepsin L from Homo sapiens, 8 protein sequences were identified that have in their modular structure the Pept_C1A domain characteristic of cathepsins and two of these proteins (XP_001704423 and XP_001704424) are located extracellularly. Threedimensional models were designed for both extracellular proteins and several inhibitory ligands with a score greater than 0.9 were identified. In vitrostudies are required to corroborate if these two extracellular proteins play a role in the virulence of Giardia duodenalisand to discover ligands that may be useful as therapeutic targets that interfere in the mechanism of pathogenesis generated by the parasite. Conclusion: In silicoanalysis identified two proteins in the Giardia duodenalisprotein repertoire whose characteristics allowed them to be classified as cathepsin L proteases, which may be secreted into the extracellular medium to act as virulence factors. Three-dimensional models of both proteins allowed the identification of inhibitory ligands with a high score. The results suggest that administration of those compounds might be used to block the endopeptidase activity of the extracellular cathepsin L proteases, interfering with the mechanisms of pathogenesis of the protozoan parasite Giardia duodenalis.

In silico identification of novel small molecule umami peptide from ovotransferrin

2021 ◽  
Author(s):  
Wenzhu Zhao ◽  
Jingbo He ◽  
Zhipeng Yu ◽  
Sijia Wu ◽  
Jianrong Li ◽  
...  
Keyword(s):  
Small Molecule ◽  
In Silico ◽  
In Silico Identification

In silico identification of potential inhibitor for TP53-induced glycolysis and apoptosis regulator in head and neck squamous cell carcinoma

3 Biotech ◽  
2021 ◽  
Vol 11 (3) ◽  
Author(s):  
Vaishali Chandel ◽  
Prem Prakash Sharma ◽  
Seema A. Nayar ◽  
Niraj Kumar Jha ◽  
Saurabh Kumar Jha ◽  
...  
Keyword(s):  
Squamous Cell Carcinoma ◽  
Cell Carcinoma ◽  
Head And Neck ◽  
Squamous Cell ◽  
In Silico ◽  
Neck Squamous Cell Carcinoma ◽  
Potential Inhibitor ◽  
In Silico Identification

In Silico Identification and in Vitro Validation of Potential Cholestatic Compounds through 3D Ligand-Based Pharmacophore Modeling of BSEP Inhibitors

2014 ◽  
Vol 27 (5) ◽  
pp. 873-881 ◽  
Author(s):  
Tina Ritschel ◽  
Susanne M. A. Hermans ◽  
Marieke Schreurs ◽  
Jeroen J. M. W. van den Heuvel ◽  
Jan B. Koenderink ◽  
...  
Keyword(s):  
In Silico ◽  
Pharmacophore Modeling ◽  
In Silico Identification
Sign in / Sign up

Export Citation Format

Share Document