FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4212913637> ?p ?o ?g. }

• W4212913637 abstract "Amino-functionalized P(V) derivatives providing both N- and O-donor modes have attracted interest owing to their potential to form interesting coordination assemblies with applications such as biological drugs. Novel coordination modes of two- and four-dentate tris (pyridin-2-yl)phosphoric triamide OP[NH-2Py]3 as ([Co(II){[O][NH-2Py]P(O)[Ph]}2(DMF)2], 1) and ([Cu(II)Cl{[NH-2Py]2P(O)[N-2Py]}].DMF, 2) have been synthesized and structurally studied. The metal center environment is distorted octahedral for 1 and distorted square pyramidal for 2. The crystal structure of a new complex of Cu(II) with a Cu[N]4[Cl]2 environment ([Cu(II)Cl2(Pyrazole)4], 3) is also investigated. An evaluation of the inhibitory effect against the coronavirus (Main Protease [MPro] of SARS-CoV-2) was carried out by a molecular docking study and illustrates that these compounds have a good interaction tendency with CoV-2, where 1 has the best binding affinity with the biological target comparable with other SARS-CoV-2 drugs. Moreover, theoretical QTAIM and natural bond orbital (NBO) calculations are used to evaluate the metal-oxygen/-nitrogen bonds suggesting that they are mainly electrostatic in nature with a slight covalent contribution. A molecular packing analysis using Hirshfeld surface (HS) analysis shows that N-H … O (in 1 and 2) and N-H … Cl (in 3) hydrogen bonds are the dominant interactions that contribute to the crystal packing cohesion. The semi-empirical PIXEL method indicates that the electrostatic and repulsion energy components in the structures of 1 and 2 and the dispersion and electrostatic components in that of 3 are the major contributors to the total lattice energy." @default.
• W4212913637 created "2022-02-24" @default.
• W4212913637 creator A5047677679 @default.
• W4212913637 creator A5051254614 @default.
• W4212913637 creator A5078850355 @default.
• W4212913637 creator A5079875723 @default.
• W4212913637 date "2022-03-01" @default.
• W4212913637 modified "2023-09-29" @default.
• W4212913637 title "Experimental and theoretical study of novel amino‐functionalized P(V) coordination compounds suggested as inhibitor of M^Pro of SARS‐COV‐2 by molecular docking study" @default.
• W4212913637 cites W1905183855 @default.
• W4212913637 cites W1968339413 @default.
• W4212913637 cites W1971705557 @default.
• W4212913637 cites W1971725505 @default.
• W4212913637 cites W1972646318 @default.
• W4212913637 cites W1978034204 @default.
• W4212913637 cites W1979368277 @default.
• W4212913637 cites W1981021420 @default.
• W4212913637 cites W1998157504 @default.
• W4212913637 cites W1998418031 @default.
• W4212913637 cites W2012488984 @default.
• W4212913637 cites W2013176211 @default.
• W4212913637 cites W2014474813 @default.
• W4212913637 cites W2023271753 @default.
• W4212913637 cites W2028990075 @default.
• W4212913637 cites W2034022697 @default.
• W4212913637 cites W2036095283 @default.
• W4212913637 cites W2038767330 @default.
• W4212913637 cites W2042594445 @default.
• W4212913637 cites W2058505761 @default.
• W4212913637 cites W2059205366 @default.
• W4212913637 cites W2068864017 @default.
• W4212913637 cites W2071125483 @default.
• W4212913637 cites W2071415077 @default.
• W4212913637 cites W2080013596 @default.
• W4212913637 cites W2087401283 @default.
• W4212913637 cites W2104376144 @default.
• W4212913637 cites W2106738120 @default.
• W4212913637 cites W2108921801 @default.
• W4212913637 cites W2109791983 @default.
• W4212913637 cites W2112011144 @default.
• W4212913637 cites W2118427024 @default.
• W4212913637 cites W2132629607 @default.
• W4212913637 cites W2134967712 @default.
• W4212913637 cites W2143803583 @default.
• W4212913637 cites W2145538332 @default.
• W4212913637 cites W2156364948 @default.
• W4212913637 cites W2158744361 @default.
• W4212913637 cites W2165528549 @default.
• W4212913637 cites W2166000509 @default.
• W4212913637 cites W2166051062 @default.
• W4212913637 cites W2312965834 @default.
• W4212913637 cites W2319902168 @default.
• W4212913637 cites W2333524490 @default.
• W4212913637 cites W2507930979 @default.
• W4212913637 cites W2746552401 @default.
• W4212913637 cites W2788682499 @default.
• W4212913637 cites W2809694557 @default.
• W4212913637 cites W2895214712 @default.
• W4212913637 cites W2905015104 @default.
• W4212913637 cites W2936497871 @default.
• W4212913637 cites W2989476693 @default.
• W4212913637 cites W3013649844 @default.
• W4212913637 cites W3025677397 @default.
• W4212913637 cites W3028469639 @default.
• W4212913637 cites W3044039882 @default.
• W4212913637 cites W3046446544 @default.
• W4212913637 cites W3047118304 @default.
• W4212913637 cites W3128944789 @default.
• W4212913637 cites W3131813500 @default.
• W4212913637 cites W3135944051 @default.
• W4212913637 cites W3145542963 @default.
• W4212913637 cites W3178647732 @default.
• W4212913637 cites W3184875962 @default.
• W4212913637 cites W3201548100 @default.
• W4212913637 cites W4206481943 @default.
• W4212913637 cites W4212913637 @default.
• W4212913637 cites W4248872320 @default.
• W4212913637 cites W4298438242 @default.
• W4212913637 doi "https://doi.org/10.1002/aoc.6636" @default.
• W4212913637 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35538930" @default.
• W4212913637 hasPublicationYear "2022" @default.
• W4212913637 type Work @default.
• W4212913637 citedByCount "4" @default.
• W4212913637 countsByYear W42129136372022 @default.
• W4212913637 countsByYear W42129136372023 @default.
• W4212913637 crossrefType "journal-article" @default.
• W4212913637 hasAuthorship W4212913637A5047677679 @default.
• W4212913637 hasAuthorship W4212913637A5051254614 @default.
• W4212913637 hasAuthorship W4212913637A5078850355 @default.
• W4212913637 hasAuthorship W4212913637A5079875723 @default.
• W4212913637 hasBestOaLocation W42129136374 @default.
• W4212913637 hasConcept C112887158 @default.
• W4212913637 hasConcept C115624301 @default.
• W4212913637 hasConcept C130188946 @default.
• W4212913637 hasConcept C147597530 @default.
• W4212913637 hasConcept C152365726 @default.
• W4212913637 hasConcept C159110408 @default.
• W4212913637 hasConcept C178790620 @default.
• W4212913637 hasConcept C180577832 @default.
• W4212913637 hasConcept C185592680 @default.

• next