Matches in SemOpenAlex for { <https://semopenalex.org/work/W2892095658> ?p ?o ?g. }
- W2892095658 endingPage "145" @default.
- W2892095658 startingPage "131" @default.
- W2892095658 abstract "Spectroscopic profiling in terms of FT-IR, FT-Raman, UV-vis and NMR in addition to reactivity study by density functional theory (DFT) and molecular dynamics (MD) simulations of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine (C16H19ClN2) have been discussed. In order to assign principal vibrational numbers, the Potential energy distribution (PED) analysis has been executed. Frontier molecular orbitals (FMOs) analysis in addition to the stabilization energy and natural hybrid orbital analysis has been done. Local reactivity properties of this compound have been addressed through molecular electrostatic potential (MEP) and average local ionization energy (ALIE) surfaces. The bond dissociation energy for hydrogen abstraction (H-BDE) and chemical bonding analysis in terms of electron localization function gave details regarding the Pauli exchange repulsion effect in the electrons of the molecule. Molecular dynamics simulation has been performed in order to understand reactivity of title molecule with water. Molecular docking study was executed to evaluate the potential of the title molecule to bind with 5-HT1 A serotonin receptor and thus can be a lead compound for developing new SSRI (Selective serotonin reuptake inhibitor) drug. Aside from molecular docking, drug likeness parameters have been also considered and by QSAR modeling the comparison of physiochemical parameters of commercially available SSRI drugs and title molecule is carried out." @default.
- W2892095658 created "2018-09-27" @default.
- W2892095658 creator A5006183980 @default.
- W2892095658 creator A5019894743 @default.
- W2892095658 creator A5025386268 @default.
- W2892095658 creator A5027992194 @default.
- W2892095658 creator A5031333959 @default.
- W2892095658 creator A5089709493 @default.
- W2892095658 date "2018-12-01" @default.
- W2892095658 modified "2023-10-02" @default.
- W2892095658 title "Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug" @default.
- W2892095658 cites W1886770123 @default.
- W2892095658 cites W1968502990 @default.
- W2892095658 cites W1970771698 @default.
- W2892095658 cites W1971568096 @default.
- W2892095658 cites W1972593569 @default.
- W2892095658 cites W1974921433 @default.
- W2892095658 cites W1975580333 @default.
- W2892095658 cites W1980243097 @default.
- W2892095658 cites W1980565757 @default.
- W2892095658 cites W1981737096 @default.
- W2892095658 cites W1983391718 @default.
- W2892095658 cites W1986876979 @default.
- W2892095658 cites W1988873613 @default.
- W2892095658 cites W1989854295 @default.
- W2892095658 cites W1998245627 @default.
- W2892095658 cites W2000815209 @default.
- W2892095658 cites W2002664441 @default.
- W2892095658 cites W2004255816 @default.
- W2892095658 cites W2006889376 @default.
- W2892095658 cites W2015697086 @default.
- W2892095658 cites W2016325409 @default.
- W2892095658 cites W2017515949 @default.
- W2892095658 cites W2018522840 @default.
- W2892095658 cites W2021740006 @default.
- W2892095658 cites W2021832765 @default.
- W2892095658 cites W2025417017 @default.
- W2892095658 cites W2030970551 @default.
- W2892095658 cites W2031599528 @default.
- W2892095658 cites W2036099195 @default.
- W2892095658 cites W2038546770 @default.
- W2892095658 cites W2041189078 @default.
- W2892095658 cites W2043587082 @default.
- W2892095658 cites W2051381895 @default.
- W2892095658 cites W2052907531 @default.
- W2892095658 cites W2055385123 @default.
- W2892095658 cites W2058604989 @default.
- W2892095658 cites W2060412394 @default.
- W2892095658 cites W2062852634 @default.
- W2892095658 cites W2068640358 @default.
- W2892095658 cites W2073202191 @default.
- W2892095658 cites W2075648013 @default.
- W2892095658 cites W2076799913 @default.
- W2892095658 cites W2076909346 @default.
- W2892095658 cites W2080069513 @default.
- W2892095658 cites W2090147500 @default.
- W2892095658 cites W2091439890 @default.
- W2892095658 cites W2093914988 @default.
- W2892095658 cites W2095719702 @default.
- W2892095658 cites W2097046250 @default.
- W2892095658 cites W2119369900 @default.
- W2892095658 cites W2125171327 @default.
- W2892095658 cites W2130423340 @default.
- W2892095658 cites W2132525235 @default.
- W2892095658 cites W2142868265 @default.
- W2892095658 cites W2143981217 @default.
- W2892095658 cites W2149525061 @default.
- W2892095658 cites W2167614311 @default.
- W2892095658 cites W2169346604 @default.
- W2892095658 cites W2222589778 @default.
- W2892095658 cites W2270195178 @default.
- W2892095658 cites W2281263811 @default.
- W2892095658 cites W2312282884 @default.
- W2892095658 cites W2321407555 @default.
- W2892095658 cites W2321981856 @default.
- W2892095658 cites W2332448962 @default.
- W2892095658 cites W2487999700 @default.
- W2892095658 cites W2519002870 @default.
- W2892095658 cites W2520670979 @default.
- W2892095658 cites W2522668518 @default.
- W2892095658 cites W2530303639 @default.
- W2892095658 cites W2555719892 @default.
- W2892095658 cites W2596596249 @default.
- W2892095658 cites W2757649528 @default.
- W2892095658 cites W2765945191 @default.
- W2892095658 cites W2791593602 @default.
- W2892095658 cites W4241316624 @default.
- W2892095658 cites W4248107770 @default.
- W2892095658 doi "https://doi.org/10.1016/j.compbiolchem.2018.08.010" @default.
- W2892095658 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30312906" @default.
- W2892095658 hasPublicationYear "2018" @default.
- W2892095658 type Work @default.
- W2892095658 sameAs 2892095658 @default.
- W2892095658 citedByCount "29" @default.
- W2892095658 countsByYear W28920956582019 @default.
- W2892095658 countsByYear W28920956582020 @default.
- W2892095658 countsByYear W28920956582021 @default.
- W2892095658 countsByYear W28920956582022 @default.