Matches in SemOpenAlex for { <https://semopenalex.org/work/W4288045420> ?p ?o ?g. }
- W4288045420 endingPage "133785" @default.
- W4288045420 startingPage "133785" @default.
- W4288045420 abstract "A novel (E)-N-cinnamoyl-4-methoxybenzamide (CMB) and (E)-3‑chloro-N-cinnamoyl-4-methoxybenzamide (CCMB) were synthesized and characterized by using Fourier-transform infrared spectroscopy (FT-IR), Nuclear Magnetic Resonance (NMR) and Ultraviolet–visible spectroscopy. Theoretical vibrational spectra, NMR and some electronic properties of CMB and CCMB have been calculated using Density Functional Theory (DFT), B3LYP functional with a 6–311G++ basis set. UV–Vis spectra obtained by Time-dependent-DFT/ polarizable continuum model (PCM) methods were also compared to experimentally reported spectra. In addition, the molecular electrostatic potential (MEP) and frontier molecular orbitals (FMOs) were calculated and discussed for the title compounds. The present study examined the use of two molecules as matrix metalloproteinases (MMPs) inhibitors for the treatment of ovarian cancer. Molecular docking results show that both CCMB and CMB bind to MMP-2 with higher affinity (-8.50 and -8.35 kcal/mol) than MMP-1 (-8.24 and -8.07 kcal/mol). According to MD simulations, values of the solvent accessible surface area changed very little from the title molecules. During the MD simulation, the number of H-bonds formed between CMB and CCMB towards targets was also determined." @default.
- W4288045420 created "2022-07-27" @default.
- W4288045420 creator A5017948894 @default.
- W4288045420 creator A5062802552 @default.
- W4288045420 creator A5063631506 @default.
- W4288045420 creator A5069705482 @default.
- W4288045420 creator A5075609118 @default.
- W4288045420 creator A5087412193 @default.
- W4288045420 date "2022-12-01" @default.
- W4288045420 modified "2023-10-14" @default.
- W4288045420 title "Synthesis, characterization, molecular docking and molecular dynamics simulations of benzamide derivatives as potential anti-ovarian cancer agents" @default.
- W4288045420 cites W1486847718 @default.
- W4288045420 cites W1965173894 @default.
- W4288045420 cites W1976499671 @default.
- W4288045420 cites W1982356449 @default.
- W4288045420 cites W1988860642 @default.
- W4288045420 cites W1996852010 @default.
- W4288045420 cites W2008708918 @default.
- W4288045420 cites W2023271753 @default.
- W4288045420 cites W2044172327 @default.
- W4288045420 cites W2051960191 @default.
- W4288045420 cites W2054164390 @default.
- W4288045420 cites W2058073053 @default.
- W4288045420 cites W2058574018 @default.
- W4288045420 cites W2069197437 @default.
- W4288045420 cites W2069694588 @default.
- W4288045420 cites W2077102194 @default.
- W4288045420 cites W2077212468 @default.
- W4288045420 cites W2079956789 @default.
- W4288045420 cites W2091030677 @default.
- W4288045420 cites W2103027603 @default.
- W4288045420 cites W2105668062 @default.
- W4288045420 cites W2114367386 @default.
- W4288045420 cites W2118233996 @default.
- W4288045420 cites W2120686999 @default.
- W4288045420 cites W2129985201 @default.
- W4288045420 cites W2140432175 @default.
- W4288045420 cites W2152753061 @default.
- W4288045420 cites W2163519496 @default.
- W4288045420 cites W2261181077 @default.
- W4288045420 cites W2300879615 @default.
- W4288045420 cites W2422726141 @default.
- W4288045420 cites W2549860006 @default.
- W4288045420 cites W2571195427 @default.
- W4288045420 cites W2594569109 @default.
- W4288045420 cites W2765322245 @default.
- W4288045420 cites W2805199958 @default.
- W4288045420 cites W2894252378 @default.
- W4288045420 cites W2922503148 @default.
- W4288045420 cites W2946412700 @default.
- W4288045420 cites W2972432158 @default.
- W4288045420 cites W2972794119 @default.
- W4288045420 cites W2984130194 @default.
- W4288045420 cites W3009308042 @default.
- W4288045420 cites W3045739985 @default.
- W4288045420 cites W3085696755 @default.
- W4288045420 cites W3093026343 @default.
- W4288045420 cites W3111667196 @default.
- W4288045420 cites W3112662008 @default.
- W4288045420 cites W3112817866 @default.
- W4288045420 cites W3120452836 @default.
- W4288045420 cites W3124865939 @default.
- W4288045420 cites W3128646645 @default.
- W4288045420 cites W3131289529 @default.
- W4288045420 cites W3136278568 @default.
- W4288045420 cites W3157107783 @default.
- W4288045420 cites W3163831300 @default.
- W4288045420 cites W3179576236 @default.
- W4288045420 cites W3184797944 @default.
- W4288045420 cites W3202760868 @default.
- W4288045420 cites W4211203170 @default.
- W4288045420 cites W4212894252 @default.
- W4288045420 cites W4213289649 @default.
- W4288045420 cites W4280645408 @default.
- W4288045420 cites W54165365 @default.
- W4288045420 doi "https://doi.org/10.1016/j.molstruc.2022.133785" @default.
- W4288045420 hasPublicationYear "2022" @default.
- W4288045420 type Work @default.
- W4288045420 citedByCount "23" @default.
- W4288045420 countsByYear W42880454202022 @default.
- W4288045420 countsByYear W42880454202023 @default.
- W4288045420 crossrefType "journal-article" @default.
- W4288045420 hasAuthorship W4288045420A5017948894 @default.
- W4288045420 hasAuthorship W4288045420A5062802552 @default.
- W4288045420 hasAuthorship W4288045420A5063631506 @default.
- W4288045420 hasAuthorship W4288045420A5069705482 @default.
- W4288045420 hasAuthorship W4288045420A5075609118 @default.
- W4288045420 hasAuthorship W4288045420A5087412193 @default.
- W4288045420 hasConcept C121332964 @default.
- W4288045420 hasConcept C139358910 @default.
- W4288045420 hasConcept C147597530 @default.
- W4288045420 hasConcept C147789679 @default.
- W4288045420 hasConcept C152365726 @default.
- W4288045420 hasConcept C178790620 @default.
- W4288045420 hasConcept C185592680 @default.
- W4288045420 hasConcept C20853536 @default.
- W4288045420 hasConcept C32891209 @default.
- W4288045420 hasConcept C32909587 @default.