FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3158756085> ?p ?o ?g. }

• W3158756085 endingPage "104967" @default.
• W3158756085 startingPage "104967" @default.
• W3158756085 abstract "Nowadays, over 200 countries face a wellbeing emergency because of epidemiological disease COVID-19 caused by the SARS-CoV-2 virus. It will cause a very high effect on the world’s economy and the worldwide health sector. The present work is an investigation of the newly synthesized 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine (M1BZP) molecule’s inhibitory potential against important protein targets of SARS-CoV-2 using computational approaches. M1BZP crystallizes in monoclinic type with P1211 space group. For the title compound M1BZP, spectroscopic characterization like 1H NMR, 13C NMR, FTIR, were carried out. The geometry of the compound had been optimized by the DFT method and its results were compared with the X-ray diffraction data. The calculated energies for the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) showed the stability and reactivity of the title compound. Intermolecular interactions in the crystal network were determined using Hirshfeld surface analyses. The molecular electrostatic potential (MEP) picture was drawn using the same level of theory to visualize the chemical reactivity and charge distribution on the molecule. Molecular docking study performed for the synthesized compound revealed an efficient interaction with the COVID-19 protease and resulted in good activities. We hope the present study would help workers in the field to develop potential vaccines and therapeutics against the novel coronavirus. Virtual ADME studies were carried out as well and a relationship between biological, electronic, and physicochemical qualifications of the target compound was determined. Toxicity prediction by computational technique for the title compound was also carried out." @default.
• W3158756085 created "2021-05-10" @default.
• W3158756085 creator A5072644626 @default.
• W3158756085 creator A5077937508 @default.
• W3158756085 creator A5078020981 @default.
• W3158756085 date "2021-07-01" @default.
• W3158756085 modified "2023-09-27" @default.
• W3158756085 title "Synthesis, molecular docking, and in silico ADMET studies of 4-benzyl-1-(2,4,6-trimethyl-benzyl)-piperidine: Potential Inhibitor of SARS-CoV2" @default.
• W3158756085 cites W1148031023 @default.
• W3158756085 cites W1535085915 @default.
• W3158756085 cites W1966304474 @default.
• W3158756085 cites W1968864863 @default.
• W3158756085 cites W1969181083 @default.
• W3158756085 cites W1969360633 @default.
• W3158756085 cites W1981737096 @default.
• W3158756085 cites W1982533785 @default.
• W3158756085 cites W2002363910 @default.
• W3158756085 cites W2009867031 @default.
• W3158756085 cites W2013176211 @default.
• W3158756085 cites W2020816047 @default.
• W3158756085 cites W2022950330 @default.
• W3158756085 cites W2040471016 @default.
• W3158756085 cites W2050972679 @default.
• W3158756085 cites W2059205366 @default.
• W3158756085 cites W2069506489 @default.
• W3158756085 cites W2085663480 @default.
• W3158756085 cites W2097311086 @default.
• W3158756085 cites W2099082566 @default.
• W3158756085 cites W2105668062 @default.
• W3158756085 cites W2131350133 @default.
• W3158756085 cites W2132454074 @default.
• W3158756085 cites W2134967712 @default.
• W3158756085 cites W2135732933 @default.
• W3158756085 cites W2147958276 @default.
• W3158756085 cites W2427618799 @default.
• W3158756085 cites W2524455268 @default.
• W3158756085 cites W2528687767 @default.
• W3158756085 cites W2593436234 @default.
• W3158756085 cites W2609749179 @default.
• W3158756085 cites W2626112069 @default.
• W3158756085 cites W2769419772 @default.
• W3158756085 cites W2772601830 @default.
• W3158756085 cites W2793695646 @default.
• W3158756085 cites W2886321229 @default.
• W3158756085 cites W2909194930 @default.
• W3158756085 cites W2943081486 @default.
• W3158756085 cites W2945929016 @default.
• W3158756085 cites W2946412700 @default.
• W3158756085 cites W2950560231 @default.
• W3158756085 cites W3007227604 @default.
• W3158756085 cites W3007643904 @default.
• W3158756085 cites W3015429854 @default.
• W3158756085 cites W3015608194 @default.
• W3158756085 cites W3016885747 @default.
• W3158756085 cites W3023475091 @default.
• W3158756085 cites W3027690603 @default.
• W3158756085 cites W3046435944 @default.
• W3158756085 cites W3046738575 @default.
• W3158756085 cites W3104264460 @default.
• W3158756085 cites W311927316 @default.
• W3158756085 cites W4237939525 @default.
• W3158756085 cites W4248107770 @default.
• W3158756085 doi "https://doi.org/10.1016/j.bioorg.2021.104967" @default.
• W3158756085 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8096530" @default.
• W3158756085 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33975232" @default.
• W3158756085 hasPublicationYear "2021" @default.
• W3158756085 type Work @default.
• W3158756085 sameAs 3158756085 @default.
• W3158756085 citedByCount "15" @default.
• W3158756085 countsByYear W31587560852021 @default.
• W3158756085 countsByYear W31587560852022 @default.
• W3158756085 countsByYear W31587560852023 @default.
• W3158756085 crossrefType "journal-article" @default.
• W3158756085 hasAuthorship W3158756085A5072644626 @default.
• W3158756085 hasAuthorship W3158756085A5077937508 @default.
• W3158756085 hasAuthorship W3158756085A5078020981 @default.
• W3158756085 hasBestOaLocation W31587560851 @default.
• W3158756085 hasConcept C111429119 @default.
• W3158756085 hasConcept C139358910 @default.
• W3158756085 hasConcept C14158195 @default.
• W3158756085 hasConcept C147597530 @default.
• W3158756085 hasConcept C147789679 @default.
• W3158756085 hasConcept C159110408 @default.
• W3158756085 hasConcept C163111631 @default.
• W3158756085 hasConcept C166950319 @default.
• W3158756085 hasConcept C178790620 @default.
• W3158756085 hasConcept C185592680 @default.
• W3158756085 hasConcept C202751555 @default.
• W3158756085 hasConcept C2781462491 @default.
• W3158756085 hasConcept C32909587 @default.
• W3158756085 hasConcept C41685203 @default.
• W3158756085 hasConcept C55493867 @default.
• W3158756085 hasConcept C69366308 @default.
• W3158756085 hasConcept C71240020 @default.
• W3158756085 hasConcept C71924100 @default.
• W3158756085 hasConcept C8010536 @default.
• W3158756085 hasConceptScore W3158756085C111429119 @default.
• W3158756085 hasConceptScore W3158756085C139358910 @default.

• next