FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3083032056> ?p ?o ?g. }

• W3083032056 endingPage "467" @default.
• W3083032056 startingPage "449" @default.
• W3083032056 abstract "The utmost aim of the current study is to find significance of the binding affinity in the halogen and non-halogen derivatives: Br, Cl, CF3, F, CH3 and NH2 of β-d-Xylopyranose with the hinge region amino acids of ruminant-β-glycosidase. The interaction energy analysis was carried out in detail through various density functional studies as M062X/def2-QZVP, M062X/LANL2DZ, B3LYP/LANL2DZ and M06HF/LANL2DZ level of theories. The total interaction energy of halogen derivatives: Br, Cl, F and CF3 are -618.21, -599.00, -720.45 and -553.08 kcal/mol respectively, and non-halogen derivative: amine group (NH2) is -87.96 kcal/mol at M062X/def2-QZVP level of theory, which exist with strong binding affinity. Ligand properties: dipole moment, polarizability, volume, molecular mass, electrostatic potential map was evaluated to understand its electrostatic and structural behavior. The nature of the bonds was inferred from the electrostatic potential map for all the halogen and non-halogen derivatives ligand. The stabilization energy from NBO analysis reveals the stability of single hydrogen and halogen bonds (N-H…Br, C-Br…O, N-H…Cl, C-Cl…O, O-H…F, C-H…F, N-H…F, C-F…O, N-H…O, O-H…O, N-H…N, O-H…N) in β-d-Xylopyranose and its derivatives. Overall, this study paves way for scientist and medicinal chemist in modelling new drugs. Further, it suggests mutations that increase the binding and may enhance the catalytic action and strengthen the complex diet in animals and hence recommended for experimental synthesis.Communicated by Ramaswamy H. Sarma." @default.
• W3083032056 created "2020-09-11" @default.
• W3083032056 creator A5013963717 @default.
• W3083032056 creator A5030140371 @default.
• W3083032056 date "2020-09-03" @default.
• W3083032056 modified "2023-10-16" @default.
• W3083032056 title "Rising trend on the halogen and non-halogen derivatives (Br, Cl, CF3, F, CH3 and NH2) in ruminal β-d-Xylopyranose – a quantum chemical perspective" @default.
• W3083032056 cites W1548914255 @default.
• W3083032056 cites W1753509562 @default.
• W3083032056 cites W1897390115 @default.
• W3083032056 cites W1964004579 @default.
• W3083032056 cites W1965252658 @default.
• W3083032056 cites W1986532301 @default.
• W3083032056 cites W1988091937 @default.
• W3083032056 cites W1999798503 @default.
• W3083032056 cites W2004922260 @default.
• W3083032056 cites W2009516314 @default.
• W3083032056 cites W2023801833 @default.
• W3083032056 cites W2028054907 @default.
• W3083032056 cites W2031596719 @default.
• W3083032056 cites W2041302869 @default.
• W3083032056 cites W2044490585 @default.
• W3083032056 cites W2045239086 @default.
• W3083032056 cites W2046853706 @default.
• W3083032056 cites W2050790349 @default.
• W3083032056 cites W2052749548 @default.
• W3083032056 cites W2054584354 @default.
• W3083032056 cites W2054975178 @default.
• W3083032056 cites W2062236268 @default.
• W3083032056 cites W2063092901 @default.
• W3083032056 cites W2071616599 @default.
• W3083032056 cites W2078641649 @default.
• W3083032056 cites W2086334101 @default.
• W3083032056 cites W2086957099 @default.
• W3083032056 cites W2087570918 @default.
• W3083032056 cites W2093203245 @default.
• W3083032056 cites W2094294679 @default.
• W3083032056 cites W2096343837 @default.
• W3083032056 cites W2097364727 @default.
• W3083032056 cites W2108929776 @default.
• W3083032056 cites W2117713382 @default.
• W3083032056 cites W2121996197 @default.
• W3083032056 cites W2131214655 @default.
• W3083032056 cites W2135261522 @default.
• W3083032056 cites W2150671310 @default.
• W3083032056 cites W2150697053 @default.
• W3083032056 cites W2159356452 @default.
• W3083032056 cites W2166344128 @default.
• W3083032056 cites W2166845515 @default.
• W3083032056 cites W2265596863 @default.
• W3083032056 cites W2284324451 @default.
• W3083032056 cites W2320305626 @default.
• W3083032056 cites W2332960498 @default.
• W3083032056 cites W2422551032 @default.
• W3083032056 cites W2524906547 @default.
• W3083032056 cites W2554780951 @default.
• W3083032056 cites W2558586414 @default.
• W3083032056 cites W2563851670 @default.
• W3083032056 cites W2579670512 @default.
• W3083032056 cites W2597663570 @default.
• W3083032056 cites W2770938724 @default.
• W3083032056 cites W2794439630 @default.
• W3083032056 cites W2800743751 @default.
• W3083032056 cites W2889624902 @default.
• W3083032056 cites W2897457542 @default.
• W3083032056 cites W2921267589 @default.
• W3083032056 cites W2947673030 @default.
• W3083032056 cites W2951381932 @default.
• W3083032056 cites W2998719613 @default.
• W3083032056 cites W3015423202 @default.
• W3083032056 cites W4231136720 @default.
• W3083032056 cites W1970759491 @default.
• W3083032056 doi "https://doi.org/10.1080/07391102.2020.1815577" @default.
• W3083032056 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32880211" @default.
• W3083032056 hasPublicationYear "2020" @default.
• W3083032056 type Work @default.
• W3083032056 sameAs 3083032056 @default.
• W3083032056 citedByCount "1" @default.
• W3083032056 countsByYear W30830320562023 @default.
• W3083032056 crossrefType "journal-article" @default.
• W3083032056 hasAuthorship W3083032056A5013963717 @default.
• W3083032056 hasAuthorship W3083032056A5030140371 @default.
• W3083032056 hasConcept C112887158 @default.
• W3083032056 hasConcept C116569031 @default.
• W3083032056 hasConcept C121332964 @default.
• W3083032056 hasConcept C130188946 @default.
• W3083032056 hasConcept C139287275 @default.
• W3083032056 hasConcept C147597530 @default.
• W3083032056 hasConcept C152365726 @default.
• W3083032056 hasConcept C155647269 @default.
• W3083032056 hasConcept C170493617 @default.
• W3083032056 hasConcept C178790620 @default.
• W3083032056 hasConcept C185544564 @default.
• W3083032056 hasConcept C185592680 @default.
• W3083032056 hasConcept C22499117 @default.
• W3083032056 hasConcept C23029723 @default.
• W3083032056 hasConcept C2780263894 @default.
• W3083032056 hasConcept C32909587 @default.

• next