Matches in SemOpenAlex for { <https://semopenalex.org/work/W2236442743> ?p ?o ?g. }
- W2236442743 endingPage "49" @default.
- W2236442743 startingPage "38" @default.
- W2236442743 abstract "RND permease superfamily drug efflux pumps are involved in multidrug transport and are attractive to study them for therapeutic purpose. In previous work we have classified 14 members of MmpL proteins belong to RND superfamily from Mycobacterium tuberculosis (Mtb) within its families [Sandhu P. and Akhter Y., 2015. Int. J. Med. Microbiol., 305:413-423]. In this study, structures of these proteins are homology modelled. The drug binding sites and channels are identified using local micro-stereochemistry and charge densities. Potential transport mechanism based on differential structural behaviour in the absence and on the binding of drug molecules is explained using the molecular dynamics simulation results. Our studies show two potential drug binding sites positioned at opposite ends of the transport tunnel leading from cytoplasmic to the periplasmic space across MmpL5 trimer. The drug binding have effects on the structural conformation of the protein leading to molecular-scale peristaltic movements. The free binding energy calculations reveal that the subsequent binding events are interdependent and may have implications on transport mechanism. Two drug binding sites and a continuous channel in the RND pump have been reported. The proposed ligand binding mechanism shows peristaltic movements in the channel leading to the drug efflux. This study would be helpful in understanding the molecular basis of drugs resistance in Mtb." @default.
- W2236442743 created "2016-06-24" @default.
- W2236442743 creator A5060206301 @default.
- W2236442743 creator A5070756538 @default.
- W2236442743 date "2016-02-01" @default.
- W2236442743 modified "2023-09-24" @default.
- W2236442743 title "The drug binding sites and transport mechanism of the RND pumps from Mycobacterium tuberculosis: Insights from molecular dynamics simulations" @default.
- W2236442743 cites W1614868353 @default.
- W2236442743 cites W1803102843 @default.
- W2236442743 cites W1932793651 @default.
- W2236442743 cites W1970803152 @default.
- W2236442743 cites W1972741135 @default.
- W2236442743 cites W1976499671 @default.
- W2236442743 cites W1980292953 @default.
- W2236442743 cites W1981021420 @default.
- W2236442743 cites W1983968115 @default.
- W2236442743 cites W1985400607 @default.
- W2236442743 cites W1987864694 @default.
- W2236442743 cites W1989978140 @default.
- W2236442743 cites W1993149340 @default.
- W2236442743 cites W2004208989 @default.
- W2236442743 cites W2010438788 @default.
- W2236442743 cites W2014673208 @default.
- W2236442743 cites W2022802506 @default.
- W2236442743 cites W2026885029 @default.
- W2236442743 cites W2028862917 @default.
- W2236442743 cites W2038422598 @default.
- W2236442743 cites W2042980919 @default.
- W2236442743 cites W2044172327 @default.
- W2236442743 cites W2059625238 @default.
- W2236442743 cites W2069309953 @default.
- W2236442743 cites W2070196678 @default.
- W2236442743 cites W2072261136 @default.
- W2236442743 cites W2073224102 @default.
- W2236442743 cites W2078221690 @default.
- W2236442743 cites W2080207615 @default.
- W2236442743 cites W2081912151 @default.
- W2236442743 cites W2083516192 @default.
- W2236442743 cites W2083521562 @default.
- W2236442743 cites W2083669034 @default.
- W2236442743 cites W2095015980 @default.
- W2236442743 cites W2100357650 @default.
- W2236442743 cites W2104812418 @default.
- W2236442743 cites W2105668062 @default.
- W2236442743 cites W2106192857 @default.
- W2236442743 cites W2107869853 @default.
- W2236442743 cites W2108500436 @default.
- W2236442743 cites W2108638835 @default.
- W2236442743 cites W2112586763 @default.
- W2236442743 cites W2113156278 @default.
- W2236442743 cites W2130479394 @default.
- W2236442743 cites W2132067013 @default.
- W2236442743 cites W2136723682 @default.
- W2236442743 cites W2140538197 @default.
- W2236442743 cites W2143607548 @default.
- W2236442743 cites W2144081223 @default.
- W2236442743 cites W2144258433 @default.
- W2236442743 cites W2151460035 @default.
- W2236442743 cites W2153341092 @default.
- W2236442743 cites W2161069015 @default.
- W2236442743 cites W2162669833 @default.
- W2236442743 cites W2165257560 @default.
- W2236442743 cites W4246274378 @default.
- W2236442743 cites W4253850261 @default.
- W2236442743 cites W69195482 @default.
- W2236442743 doi "https://doi.org/10.1016/j.abb.2016.01.007" @default.
- W2236442743 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26792538" @default.
- W2236442743 hasPublicationYear "2016" @default.
- W2236442743 type Work @default.
- W2236442743 sameAs 2236442743 @default.
- W2236442743 citedByCount "24" @default.
- W2236442743 countsByYear W22364427432016 @default.
- W2236442743 countsByYear W22364427432017 @default.
- W2236442743 countsByYear W22364427432018 @default.
- W2236442743 countsByYear W22364427432019 @default.
- W2236442743 countsByYear W22364427432020 @default.
- W2236442743 countsByYear W22364427432021 @default.
- W2236442743 countsByYear W22364427432023 @default.
- W2236442743 crossrefType "journal-article" @default.
- W2236442743 hasAuthorship W2236442743A5060206301 @default.
- W2236442743 hasAuthorship W2236442743A5070756538 @default.
- W2236442743 hasConcept C107824862 @default.
- W2236442743 hasConcept C115335371 @default.
- W2236442743 hasConcept C12554922 @default.
- W2236442743 hasConcept C142724271 @default.
- W2236442743 hasConcept C144647389 @default.
- W2236442743 hasConcept C147597530 @default.
- W2236442743 hasConcept C185592680 @default.
- W2236442743 hasConcept C200082930 @default.
- W2236442743 hasConcept C2777975735 @default.
- W2236442743 hasConcept C2781069245 @default.
- W2236442743 hasConcept C41625074 @default.
- W2236442743 hasConcept C51639874 @default.
- W2236442743 hasConcept C55493867 @default.
- W2236442743 hasConcept C58598135 @default.
- W2236442743 hasConcept C59593255 @default.
- W2236442743 hasConcept C71924100 @default.
- W2236442743 hasConcept C86803240 @default.