In Silico Designing and Analysis of Inhibitors against Target Protein Identified through Host-Pathogen Protein Interactions in Malaria.
Monika Samant,Nidhi Chadha,Anjani K. Tiwari,Yasha Hasija +3 more
- Vol. 2016, pp 2741038-2741038
TLDR
A complete protein-protein interaction network of human host and Plasmodium falciparum has been generated by integration of the experimental data and computationally predicting interactions using the interolog method.Abstract:
Malaria, a life-threatening blood disease, has been a major concern in the field of healthcare. One of the severe forms of malaria is caused by the parasite Plasmodium falciparum which is initiated through protein interactions of pathogen with the host proteins. It is essential to analyse the protein-protein interactions among the host and pathogen for better understanding of the process and characterizing specific molecular mechanisms involved in pathogen persistence and survival. In this study, a complete protein-protein interaction network of human host and Plasmodium falciparum has been generated by integration of the experimental data and computationally predicting interactions using the interolog method. The interacting proteins were filtered according to their biological significance and functional roles. α-tubulin was identified as a potential protein target and inhibitors were designed against it by modification of amiprophos methyl. Docking and binding affinity analysis showed two modified inhibitors exhibiting better docking scores of −10.5 kcal/mol and −10.43 kcal/mol and an improved binding affinity of −83.80 kJ/mol and −98.16 kJ/mol with the target. These inhibitors can further be tested and validated in vivo for their properties as an antimalarial drug.read more
Citations
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Book ChapterDOI
Exploiting indirect neighbours and topological weight to predict protein function from protein-protein interactions
TL;DR: An algorithm is developed that predicts the functions of a protein in two steps: assigning a weight to each of its level-1 and level-2 neighbours by estimating its functional similarity with the protein using the local topology of the interaction network as well as the reliability of experimental sources and scoring each function based on its weighted frequency in these neighbours.
Journal ArticleDOI
Atomic Resolution Homology Models and Molecular Dynamics Simulations of Plasmodium falciparum Tubulins.
TL;DR: In this paper, the authors constructed reliable and high-quality 3D models of α-, β-, and γ-tubulins using various modeling techniques and identified a common binding pocket specific to Plasmodium α-,β-, and α-tubulin.
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Ligand Docking Methods to Recognize Allosteric Inhibitors for G-Protein-Coupled Receptors.
K. Harini,S Jayashree,S Jayashree,Vikas Tiwari,Sneha Vishwanath,Sneha Vishwanath,Ramanathan Sowdhamini +6 more
TL;DR: It is found that the cognate ligand of some of these receptors dock at allosteric binding site, with better score than the binding at the conservative site, even if their structures are known in the ligand-complexed form.
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Novel Cinchona Alkaloid Derivatives as Potential Antimalarial Agents through Receptor–Inhibitor Interaction Fingerprint and Biosynthesis Design
TL;DR: Cinchonidine salicylate showed the most potential compound as antimalarial inhibitor over other cinchona alkaloid derivatives, and exhibited distortion free of Lipinski`s rule.
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