FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3145839710> ?p ?o ?g. }

• W3145839710 endingPage "130379" @default.
• W3145839710 startingPage "130379" @default.
• W3145839710 abstract "Uropathogenic Escherichia coli is one of the primary causative agent of urinary tract infections (UTIs), poses a threat to public health globally. Antibiotics are the only options for the treatment however emergence of multidrug resistance (MDR) necessitates search for alternative therapeutics. Administration of antibiotics generated oxidative stress in this MDR pathogen and enhanced the expression of Universal stress proteinA (UspA) that helped to overcome the stress and assisted in cell survival. The aim of the study was to design drug candidates against UspA by in silico approach. Three-dimensional structure of UspA protein, was homology modelled and screened against a library of 100,000 molecules shortlisted based on Lipinski's rule and optimum molecular weight selection for good inhibitors from 7.4 million drug like molecules of ZINC database to discover most potent UspA inhibitors. Three potent virtual hits were identified based on their different cut-off values as binding energy, hydrogen bonding, and ADMET properties. The stability of the protein-ligand complex was investigated using MD simulation study across 100 ns time scale. The results indicated that amongst the three potent molecules ZINC000104153710 was found to be the best fit lead molecule which has showed a high affinity for the catalytic region of UspA, and formed strong hydrophobic and polar interactions with the amino acid side chains involved in the binding site. From this study it is concluded that ZINC000104153710 molecule may act as a reliable inhibitor of UspA and may be used to develop a drug against the MDR uropathogenic E.coli." @default.
• W3145839710 created "2021-04-13" @default.
• W3145839710 creator A5032908443 @default.
• W3145839710 creator A5043541023 @default.
• W3145839710 creator A5060206301 @default.
• W3145839710 creator A5090259498 @default.
• W3145839710 date "2021-08-01" @default.
• W3145839710 modified "2023-10-18" @default.
• W3145839710 title "Computational approach towards the design of novel inhibitor against universal stress protein A to combat multidrug resistant uropathogenic Escherichia coli" @default.
• W3145839710 cites W1757990252 @default.
• W3145839710 cites W1975447903 @default.
• W3145839710 cites W1978333080 @default.
• W3145839710 cites W1981207136 @default.
• W3145839710 cites W1982694126 @default.
• W3145839710 cites W1999744716 @default.
• W3145839710 cites W2005109042 @default.
• W3145839710 cites W2008041424 @default.
• W3145839710 cites W2010627862 @default.
• W3145839710 cites W2014858249 @default.
• W3145839710 cites W2030740188 @default.
• W3145839710 cites W2039350725 @default.
• W3145839710 cites W2042338355 @default.
• W3145839710 cites W2052907531 @default.
• W3145839710 cites W2076297971 @default.
• W3145839710 cites W2081912151 @default.
• W3145839710 cites W2086779432 @default.
• W3145839710 cites W2090338420 @default.
• W3145839710 cites W2093323803 @default.
• W3145839710 cites W2098751159 @default.
• W3145839710 cites W2106882534 @default.
• W3145839710 cites W2110226967 @default.
• W3145839710 cites W2114367386 @default.
• W3145839710 cites W2128572087 @default.
• W3145839710 cites W2130541969 @default.
• W3145839710 cites W2135732933 @default.
• W3145839710 cites W2153693853 @default.
• W3145839710 cites W2158714788 @default.
• W3145839710 cites W2160544821 @default.
• W3145839710 cites W2236442743 @default.
• W3145839710 cites W2527370478 @default.
• W3145839710 cites W2560882290 @default.
• W3145839710 cites W2765597747 @default.
• W3145839710 cites W2790084193 @default.
• W3145839710 cites W2804010957 @default.
• W3145839710 cites W2899405444 @default.
• W3145839710 cites W2945490996 @default.
• W3145839710 cites W3027832904 @default.
• W3145839710 doi "https://doi.org/10.1016/j.molstruc.2021.130379" @default.
• W3145839710 hasPublicationYear "2021" @default.
• W3145839710 type Work @default.
• W3145839710 sameAs 3145839710 @default.
• W3145839710 citedByCount "3" @default.
• W3145839710 countsByYear W31458397102021 @default.
• W3145839710 countsByYear W31458397102023 @default.
• W3145839710 crossrefType "journal-article" @default.
• W3145839710 hasAuthorship W3145839710A5032908443 @default.
• W3145839710 hasAuthorship W3145839710A5043541023 @default.
• W3145839710 hasAuthorship W3145839710A5060206301 @default.
• W3145839710 hasAuthorship W3145839710A5090259498 @default.
• W3145839710 hasConcept C103697762 @default.
• W3145839710 hasConcept C104317684 @default.
• W3145839710 hasConcept C114851261 @default.
• W3145839710 hasConcept C116569031 @default.
• W3145839710 hasConcept C133936738 @default.
• W3145839710 hasConcept C159110408 @default.
• W3145839710 hasConcept C161624437 @default.
• W3145839710 hasConcept C169627665 @default.
• W3145839710 hasConcept C170493617 @default.
• W3145839710 hasConcept C181199279 @default.
• W3145839710 hasConcept C185592680 @default.
• W3145839710 hasConcept C204171352 @default.
• W3145839710 hasConcept C2775905019 @default.
• W3145839710 hasConcept C41685203 @default.
• W3145839710 hasConcept C41847442 @default.
• W3145839710 hasConcept C501593827 @default.
• W3145839710 hasConcept C547475151 @default.
• W3145839710 hasConcept C55493867 @default.
• W3145839710 hasConcept C70721500 @default.
• W3145839710 hasConcept C71924100 @default.
• W3145839710 hasConcept C74187038 @default.
• W3145839710 hasConcept C86803240 @default.
• W3145839710 hasConcept C89423630 @default.
• W3145839710 hasConceptScore W3145839710C103697762 @default.
• W3145839710 hasConceptScore W3145839710C104317684 @default.
• W3145839710 hasConceptScore W3145839710C114851261 @default.
• W3145839710 hasConceptScore W3145839710C116569031 @default.
• W3145839710 hasConceptScore W3145839710C133936738 @default.
• W3145839710 hasConceptScore W3145839710C159110408 @default.
• W3145839710 hasConceptScore W3145839710C161624437 @default.
• W3145839710 hasConceptScore W3145839710C169627665 @default.
• W3145839710 hasConceptScore W3145839710C170493617 @default.
• W3145839710 hasConceptScore W3145839710C181199279 @default.
• W3145839710 hasConceptScore W3145839710C185592680 @default.
• W3145839710 hasConceptScore W3145839710C204171352 @default.
• W3145839710 hasConceptScore W3145839710C2775905019 @default.
• W3145839710 hasConceptScore W3145839710C41685203 @default.
• W3145839710 hasConceptScore W3145839710C41847442 @default.
• W3145839710 hasConceptScore W3145839710C501593827 @default.

• next