Matches in SemOpenAlex for { <https://semopenalex.org/work/W4299348133> ?p ?o ?g. }
- W4299348133 endingPage "e10831" @default.
- W4299348133 startingPage "e10831" @default.
- W4299348133 abstract "Isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate (IDPC) was synthesized and characterized via spectroscopic (FT-IR and NMR) techniques. Hirshfeld surface and topological analyses were conducted to study structural and molecular properties. The energy gap (Eg), frontier orbital energies (EHOMO, ELUMO) and reactivity parameters (like chemical hardness and global hardness) were calculated using density functional theory with B3LYP/6–311++G (d,p) level of theory. Molecular docking of IDPC at the active sites of SARS-COVID receptors was investigated. IDPC molecule crystallized in the centrosymmetric triclinic (P1¯) space group. The topological and Hirshfeld surface analysis revealed that covalent, non-covalent and intermolecular H-bonding interactions, and electron delocalization exist in the molecular framework. Higher binding score (-6.966 kcal/mol) of IDPC at the active site of SARS-COVID main protease compared to other proteases suggests that IDPC has the potential of blocking polyprotein maturation. H-bonding and π-cationic and interactions of the phenyl ring and carbonyl oxygen of the ligand indicate the effective inhibiting potential of the compound against the virus." @default.
- W4299348133 created "2022-10-02" @default.
- W4299348133 creator A5012120335 @default.
- W4299348133 creator A5019388218 @default.
- W4299348133 creator A5037597182 @default.
- W4299348133 creator A5041229057 @default.
- W4299348133 creator A5054458962 @default.
- W4299348133 creator A5067676050 @default.
- W4299348133 creator A5068022040 @default.
- W4299348133 creator A5076128163 @default.
- W4299348133 date "2022-10-01" @default.
- W4299348133 modified "2023-10-03" @default.
- W4299348133 title "Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate" @default.
- W4299348133 cites W1733407821 @default.
- W4299348133 cites W1967944947 @default.
- W4299348133 cites W1985053925 @default.
- W4299348133 cites W2010082441 @default.
- W4299348133 cites W2014431027 @default.
- W4299348133 cites W2015861704 @default.
- W4299348133 cites W2028211924 @default.
- W4299348133 cites W2029667189 @default.
- W4299348133 cites W2031168104 @default.
- W4299348133 cites W2031585232 @default.
- W4299348133 cites W2079953901 @default.
- W4299348133 cites W2101473912 @default.
- W4299348133 cites W2102377211 @default.
- W4299348133 cites W2132525235 @default.
- W4299348133 cites W2153018727 @default.
- W4299348133 cites W2164957628 @default.
- W4299348133 cites W2204135742 @default.
- W4299348133 cites W2466725324 @default.
- W4299348133 cites W2568270998 @default.
- W4299348133 cites W2793299723 @default.
- W4299348133 cites W2886881745 @default.
- W4299348133 cites W2900957533 @default.
- W4299348133 cites W2907650867 @default.
- W4299348133 cites W2998608932 @default.
- W4299348133 cites W3007424988 @default.
- W4299348133 cites W3007477304 @default.
- W4299348133 cites W3009912996 @default.
- W4299348133 cites W3010693140 @default.
- W4299348133 cites W3015772759 @default.
- W4299348133 cites W3016944852 @default.
- W4299348133 cites W3045750139 @default.
- W4299348133 cites W3048018942 @default.
- W4299348133 cites W3049048230 @default.
- W4299348133 cites W3049478797 @default.
- W4299348133 cites W3080246770 @default.
- W4299348133 cites W3082224699 @default.
- W4299348133 cites W3083234481 @default.
- W4299348133 cites W3087351362 @default.
- W4299348133 cites W3092736134 @default.
- W4299348133 cites W3092948466 @default.
- W4299348133 cites W3108755400 @default.
- W4299348133 cites W3111467440 @default.
- W4299348133 cites W3120418041 @default.
- W4299348133 cites W3125201916 @default.
- W4299348133 cites W3139112722 @default.
- W4299348133 cites W3155473987 @default.
- W4299348133 cites W3155545542 @default.
- W4299348133 cites W3157590392 @default.
- W4299348133 cites W3159764434 @default.
- W4299348133 cites W3164977621 @default.
- W4299348133 cites W3173376560 @default.
- W4299348133 cites W3178886823 @default.
- W4299348133 cites W3183471930 @default.
- W4299348133 cites W3186635936 @default.
- W4299348133 cites W3190975229 @default.
- W4299348133 cites W3194541118 @default.
- W4299348133 cites W3194574784 @default.
- W4299348133 cites W3195869979 @default.
- W4299348133 cites W3198058739 @default.
- W4299348133 cites W3198115746 @default.
- W4299348133 cites W3198324405 @default.
- W4299348133 cites W3200997153 @default.
- W4299348133 cites W3205136031 @default.
- W4299348133 cites W3207199954 @default.
- W4299348133 cites W3213754761 @default.
- W4299348133 cites W3215639910 @default.
- W4299348133 cites W4200198660 @default.
- W4299348133 cites W4200374514 @default.
- W4299348133 cites W4205677032 @default.
- W4299348133 cites W4207003297 @default.
- W4299348133 cites W4223568734 @default.
- W4299348133 cites W4224214509 @default.
- W4299348133 cites W4231289553 @default.
- W4299348133 cites W4247272461 @default.
- W4299348133 cites W4281715011 @default.
- W4299348133 cites W4283319470 @default.
- W4299348133 cites W4285682545 @default.
- W4299348133 cites W4290704298 @default.
- W4299348133 cites W4292857747 @default.
- W4299348133 cites W4293116025 @default.
- W4299348133 doi "https://doi.org/10.1016/j.heliyon.2022.e10831" @default.
- W4299348133 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36211997" @default.
- W4299348133 hasPublicationYear "2022" @default.
- W4299348133 type Work @default.
- W4299348133 citedByCount "11" @default.