Matches in SemOpenAlex for { <https://semopenalex.org/work/W4387184067> ?p ?o ?g. }
Showing items 1 to 98 of
98
with 100 items per page.
- W4387184067 abstract "Abstract Computational modelling and simulation have made it possible to considerably advance in the exploration of conformational and dynamical features of the desired compound. It not only assists in the interpretation of the experimental result, but also to provide insights about the internal motions of the molecule at the atomic level. In this work, Density Functional Theory calculations are performed to replicate the experimental electronic structure of 2 C 4 H 5 C l N 4 .C 4 H 6 O 4 , and its nature is discussed in detail. The B 3 LYP/6‐311++G(d,p) basis set applied to evaluate the optimal structure characteristics resulted in revealing the corresponding chemical, physical, and biological properties of the molecule. The energy exchange between the contributor and receiver are examined by Natural Bond Orbital analysis. Based on frontier molecular orbitals analysis, the obtained minimum energy gap (0.199 eV) value ensures the stability of the title compound. The molecular electrostatic potential mapping predicts the electrophilic and nucleophilic charge distributions on the molecule. The 3D topology of the crystal packing is analyzed and interpreted via the energy‐framework simulation studies using CystalExplorer software. Through the In‐silico‐ADME calculations, the drug‐likeness and physicochemical properties of the molecule is predicted. Furthermore, the molecular docking studies are used to determine the bioactivity and anti‐diabetic properties of the title compound." @default.
- W4387184067 created "2023-09-30" @default.
- W4387184067 creator A5062580738 @default.
- W4387184067 creator A5074354939 @default.
- W4387184067 creator A5088920439 @default.
- W4387184067 date "2023-09-28" @default.
- W4387184067 modified "2023-09-30" @default.
- W4387184067 title "DFT, Molecular Docking, Energy‐Framework, <i>In‐silico</i> ADME Analysis of 2,6‐Diamino‐4‐chloropyrimidine–succinic Acid (2/1)" @default.
- W4387184067 cites W1180431083 @default.
- W4387184067 cites W1661360184 @default.
- W4387184067 cites W1966503473 @default.
- W4387184067 cites W1967081738 @default.
- W4387184067 cites W1975416662 @default.
- W4387184067 cites W1975643565 @default.
- W4387184067 cites W1979177529 @default.
- W4387184067 cites W1984438193 @default.
- W4387184067 cites W1984614201 @default.
- W4387184067 cites W2002860992 @default.
- W4387184067 cites W2003085746 @default.
- W4387184067 cites W2035931636 @default.
- W4387184067 cites W2055528457 @default.
- W4387184067 cites W2066730333 @default.
- W4387184067 cites W2084529529 @default.
- W4387184067 cites W2105668062 @default.
- W4387184067 cites W2121122718 @default.
- W4387184067 cites W2130336054 @default.
- W4387184067 cites W2143981217 @default.
- W4387184067 cites W2255917564 @default.
- W4387184067 cites W2319524568 @default.
- W4387184067 cites W2593436234 @default.
- W4387184067 cites W2602812156 @default.
- W4387184067 cites W2739303631 @default.
- W4387184067 cites W2743660959 @default.
- W4387184067 cites W2902373664 @default.
- W4387184067 cites W293083510 @default.
- W4387184067 cites W3043466688 @default.
- W4387184067 cites W3087257536 @default.
- W4387184067 cites W3107333452 @default.
- W4387184067 cites W3109271646 @default.
- W4387184067 cites W3126903533 @default.
- W4387184067 cites W3136029865 @default.
- W4387184067 cites W3154258817 @default.
- W4387184067 cites W3159829212 @default.
- W4387184067 cites W3180715349 @default.
- W4387184067 cites W3206433160 @default.
- W4387184067 cites W4214679204 @default.
- W4387184067 cites W4224305874 @default.
- W4387184067 cites W4242372416 @default.
- W4387184067 cites W4308366333 @default.
- W4387184067 cites W984086547 @default.
- W4387184067 doi "https://doi.org/10.1002/crat.202300177" @default.
- W4387184067 hasPublicationYear "2023" @default.
- W4387184067 type Work @default.
- W4387184067 citedByCount "0" @default.
- W4387184067 crossrefType "journal-article" @default.
- W4387184067 hasAuthorship W4387184067A5062580738 @default.
- W4387184067 hasAuthorship W4387184067A5074354939 @default.
- W4387184067 hasAuthorship W4387184067A5088920439 @default.
- W4387184067 hasConcept C130188946 @default.
- W4387184067 hasConcept C139358910 @default.
- W4387184067 hasConcept C147597530 @default.
- W4387184067 hasConcept C152365726 @default.
- W4387184067 hasConcept C159467904 @default.
- W4387184067 hasConcept C178790620 @default.
- W4387184067 hasConcept C185592680 @default.
- W4387184067 hasConcept C202751555 @default.
- W4387184067 hasConcept C32909587 @default.
- W4387184067 hasConcept C55493867 @default.
- W4387184067 hasConcept C59593255 @default.
- W4387184067 hasConcept C69366308 @default.
- W4387184067 hasConceptScore W4387184067C130188946 @default.
- W4387184067 hasConceptScore W4387184067C139358910 @default.
- W4387184067 hasConceptScore W4387184067C147597530 @default.
- W4387184067 hasConceptScore W4387184067C152365726 @default.
- W4387184067 hasConceptScore W4387184067C159467904 @default.
- W4387184067 hasConceptScore W4387184067C178790620 @default.
- W4387184067 hasConceptScore W4387184067C185592680 @default.
- W4387184067 hasConceptScore W4387184067C202751555 @default.
- W4387184067 hasConceptScore W4387184067C32909587 @default.
- W4387184067 hasConceptScore W4387184067C55493867 @default.
- W4387184067 hasConceptScore W4387184067C59593255 @default.
- W4387184067 hasConceptScore W4387184067C69366308 @default.
- W4387184067 hasLocation W43871840671 @default.
- W4387184067 hasOpenAccess W4387184067 @default.
- W4387184067 hasPrimaryLocation W43871840671 @default.
- W4387184067 hasRelatedWork W2177849522 @default.
- W4387184067 hasRelatedWork W2795882253 @default.
- W4387184067 hasRelatedWork W2945639347 @default.
- W4387184067 hasRelatedWork W3015928355 @default.
- W4387184067 hasRelatedWork W4205643196 @default.
- W4387184067 hasRelatedWork W4220687131 @default.
- W4387184067 hasRelatedWork W4283321916 @default.
- W4387184067 hasRelatedWork W4283327976 @default.
- W4387184067 hasRelatedWork W4297327818 @default.
- W4387184067 hasRelatedWork W4381514007 @default.
- W4387184067 isParatext "false" @default.
- W4387184067 isRetracted "false" @default.
- W4387184067 workType "article" @default.