Matches in SemOpenAlex for { <https://semopenalex.org/work/W4316468081> ?p ?o ?g. }
- W4316468081 endingPage "14" @default.
- W4316468081 startingPage "1" @default.
- W4316468081 abstract "We focused our attention towards the most dreadful disease that threatens the mankind of 20th century - Acquired immunodeficiency syndrome (AIDS), caused through the human immunodeficiency virus (HIV) and a sexually transmitted infection (STI). In this study, our foremost interest was to identify the potency and stability of HIV ligand- Amprenavir (APV) and its modelled functional group (Br, Cl, F, CF3, CH3, NH2) ligands through halogen and hydrogen bond contact, which will have a clear portrait on the structure activity of protein ligand interactions. This will assist chemist in synthesizing novel APV ligands, which are expected to inhibit the activity of HIV-1 protease enzyme. The binding strength of Amprenavir ligand with interacting hinge region amino acid side chains: Isoleucine (ILE 147, 150, 184), Valine (VAL 82), Alanine (ALA 28), Aspartic acid (25, 30, 125, 130) and Glycine (GLY 127, 149) were understood through interaction energy calculations at HF, B3LYP, M052X, MP2 level of theories for different basis set (6-311 G**, LANL2DZ). The present work will reveal an understandable picture about the halogen and hydrogen bond interaction that grip the contact of ligand and amino acids in the hinge region. Overall the Halogen atom (Br, Cl, F) functional groups improved the binding strength of APV in HIV protease; which provide a new novel path for the functional group preference on the ligand that enclose perfectly with the amino acid in the hinge region.Communicated by Ramaswamy H. Sarma." @default.
- W4316468081 created "2023-01-16" @default.
- W4316468081 creator A5013963717 @default.
- W4316468081 creator A5030140371 @default.
- W4316468081 date "2023-01-16" @default.
- W4316468081 modified "2023-10-16" @default.
- W4316468081 title "Understanding the impact of halogen functional group (Br, Cl, F, OH) in amprenavir ligand of the HIV protease" @default.
- W4316468081 cites W1548914255 @default.
- W4316468081 cites W1976456903 @default.
- W4316468081 cites W1982346259 @default.
- W4316468081 cites W1989333060 @default.
- W4316468081 cites W1995060436 @default.
- W4316468081 cites W1995396220 @default.
- W4316468081 cites W2001014236 @default.
- W4316468081 cites W2013670871 @default.
- W4316468081 cites W2016351523 @default.
- W4316468081 cites W2028054907 @default.
- W4316468081 cites W2040513966 @default.
- W4316468081 cites W2045239086 @default.
- W4316468081 cites W2056810821 @default.
- W4316468081 cites W2068617439 @default.
- W4316468081 cites W2073841784 @default.
- W4316468081 cites W2078641649 @default.
- W4316468081 cites W2083039335 @default.
- W4316468081 cites W2085231456 @default.
- W4316468081 cites W2097356016 @default.
- W4316468081 cites W2103631613 @default.
- W4316468081 cites W2124994599 @default.
- W4316468081 cites W2148941593 @default.
- W4316468081 cites W2161531618 @default.
- W4316468081 cites W2169271341 @default.
- W4316468081 cites W2171445884 @default.
- W4316468081 cites W2265596863 @default.
- W4316468081 cites W2294882517 @default.
- W4316468081 cites W2319609862 @default.
- W4316468081 cites W2320540421 @default.
- W4316468081 cites W2341770474 @default.
- W4316468081 cites W2464571536 @default.
- W4316468081 cites W2551206841 @default.
- W4316468081 cites W2766194957 @default.
- W4316468081 cites W2809522080 @default.
- W4316468081 cites W2897457542 @default.
- W4316468081 cites W2906079471 @default.
- W4316468081 cites W2921267589 @default.
- W4316468081 cites W2971288293 @default.
- W4316468081 cites W3003701727 @default.
- W4316468081 cites W3015423202 @default.
- W4316468081 cites W3083032056 @default.
- W4316468081 cites W3115684873 @default.
- W4316468081 cites W3141009073 @default.
- W4316468081 cites W4231136720 @default.
- W4316468081 doi "https://doi.org/10.1080/07391102.2023.2166121" @default.
- W4316468081 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36645135" @default.
- W4316468081 hasPublicationYear "2023" @default.
- W4316468081 type Work @default.
- W4316468081 citedByCount "0" @default.
- W4316468081 crossrefType "journal-article" @default.
- W4316468081 hasAuthorship W4316468081A5013963717 @default.
- W4316468081 hasAuthorship W4316468081A5030140371 @default.
- W4316468081 hasConcept C112887158 @default.
- W4316468081 hasConcept C116569031 @default.
- W4316468081 hasConcept C166014724 @default.
- W4316468081 hasConcept C170493617 @default.
- W4316468081 hasConcept C178790620 @default.
- W4316468081 hasConcept C181199279 @default.
- W4316468081 hasConcept C185592680 @default.
- W4316468081 hasConcept C204171352 @default.
- W4316468081 hasConcept C2776714187 @default.
- W4316468081 hasConcept C2777363262 @default.
- W4316468081 hasConcept C2777583353 @default.
- W4316468081 hasConcept C2779856020 @default.
- W4316468081 hasConcept C32909587 @default.
- W4316468081 hasConcept C515207424 @default.
- W4316468081 hasConcept C55493867 @default.
- W4316468081 hasConcept C71240020 @default.
- W4316468081 hasConceptScore W4316468081C112887158 @default.
- W4316468081 hasConceptScore W4316468081C116569031 @default.
- W4316468081 hasConceptScore W4316468081C166014724 @default.
- W4316468081 hasConceptScore W4316468081C170493617 @default.
- W4316468081 hasConceptScore W4316468081C178790620 @default.
- W4316468081 hasConceptScore W4316468081C181199279 @default.
- W4316468081 hasConceptScore W4316468081C185592680 @default.
- W4316468081 hasConceptScore W4316468081C204171352 @default.
- W4316468081 hasConceptScore W4316468081C2776714187 @default.
- W4316468081 hasConceptScore W4316468081C2777363262 @default.
- W4316468081 hasConceptScore W4316468081C2777583353 @default.
- W4316468081 hasConceptScore W4316468081C2779856020 @default.
- W4316468081 hasConceptScore W4316468081C32909587 @default.
- W4316468081 hasConceptScore W4316468081C515207424 @default.
- W4316468081 hasConceptScore W4316468081C55493867 @default.
- W4316468081 hasConceptScore W4316468081C71240020 @default.
- W4316468081 hasFunder F4320334771 @default.
- W4316468081 hasLocation W43164680811 @default.
- W4316468081 hasLocation W43164680812 @default.
- W4316468081 hasOpenAccess W4316468081 @default.
- W4316468081 hasPrimaryLocation W43164680811 @default.
- W4316468081 hasRelatedWork W2006823304 @default.
- W4316468081 hasRelatedWork W2071527401 @default.