NOPR Community:http://nopr.niscpr.res.in/handle/123456789/612092026-10-08T23:18:49Z2026-10-08T23:18:49ZNon-linear optical and electronic properties of oxa[n]circulenes: A theoretical insightKumar, VipinKamal, RajChetti, Prabhakarhttp://nopr.niscpr.res.in/handle/123456789/630262023-12-20T09:54:24Z2023-12-01T00:00:00ZTitle: Non-linear optical and electronic properties of oxa[n]circulenes: A theoretical insight
Authors: Kumar, Vipin; Kamal, Raj; Chetti, Prabhakar
Abstract: In the current work, we have investigated the charge transport and Non-Linear Optical (NLO) characteristics of oxa[n]circulenes. Density functional theory (DFT) and Time dependent density functional theory (TD-DFT) are used to examine optoelectronic and NLO characteristics. TD-DFT calculations are utilized to simulate the absorption energies. Ionization potential (I.P.), electron affinity (E.A.), the frontier molecular orbitals (FMOs) i.e., Highest occupied molecular orbital (HOMO), Lowest unoccupied molecular orbital (LUMO) and HOMO-LUMO gap (Ege) are calculated for the reported molecules. Nuclear independent chemical shift (NICS) values are generated to find aromatic behavior and stability of oxa[n]circulenes. Along with first and second hyperpolarizabilities, optoelectronic properties are also reported for the designed compounds.
Page(s): 1239-12462023-12-01T00:00:00ZSynthesis, molecular docking, molinspiration and anti-oxidant studies of novel Nethylbenzimidazolylisoxazole derivativesHarsha, JAbbs Fen Reji, T Fhttp://nopr.niscpr.res.in/handle/123456789/630252023-12-20T09:52:19Z2023-12-01T00:00:00ZTitle: Synthesis, molecular docking, molinspiration and anti-oxidant studies of novel Nethylbenzimidazolylisoxazole derivatives
Authors: Harsha, J; Abbs Fen Reji, T F
Abstract: A pandemic of acute respiratory disease known as "coronavirus disease 2019" (COVID-19) has been caused by
coronavirus 2 (SARS-CoV-2), a highly transmissible and pathogenic coronavirus that first appeared in late 2019. This
disease poses a hazard to public health and safety. A series of novel benzimidazolylisoxazoles have been synthesized from
1,2-diaminobenzene and lactic acid. It is expected that they will exhibit a wide range of biological activities. Synthesised
compounds have been characterised by FT-IR, 1H NMR and mass spectroscopy. Docking studies have also been carried out
by using PyRx and visualized by PyMoL software. Molecular properties and bioactivity of the compounds have been
predicted using molinspiration online software. Anti-oxidant activities of the synthesised compounds have been determined
using DPPH scavenging assay.
Page(s): 1247-12512023-12-01T00:00:00ZVirtual screening and molecular docking study of some naturally available phytochemicals against SARS-CoV-2Dey, AvishekAhmad, IqrarMondal, KeshabJana, RathinPatel, HarunMistri, Soumenhttp://nopr.niscpr.res.in/handle/123456789/630242023-12-20T09:50:26Z2023-12-01T00:00:00ZTitle: Virtual screening and molecular docking study of some naturally available phytochemicals against SARS-CoV-2
Authors: Dey, Avishek; Ahmad, Iqrar; Mondal, Keshab; Jana, Rathin; Patel, Harun; Mistri, Soumen
Abstract: The novel human corona virus disease 2019, also known as COVID 19 or SARS-CoV-2 has designated as severe acute respiratory syndrome coronavirus 2, which has first emerged in Wuhan, China at the end of 2019. Now a day, it is a great challenge to scientists in the area of biology and chemistry to develop anticoronaviral drugs to overcome from this disease. SARS-CoV-2 was identified as a single-stranded positive-sense RNA virus. In this study, we have used virtual screening and molecular docking investigation of some naturally occurring bioactive organic compounds having the various phytochemical properties to compare the potential inhibitory activity of these molecules against SARS-CoV-2 protease. Based on ADME analysis and molecular docking study, Amentoflavone, Kazinol A, Kazinol B, Berbamine, Broussoflavan A, (-)-Catechingallate and Juglanin exhibits remarkable potentiality to bind with Mpro as compared to native ligand N3. Moreover the bioavailability radar study shows that Broussoflavan A is the only compound which is orally bioavailable among the studied compounds. A molecular dynamics simulation study of the ligand (Broussoflavan A) with protein indicates that the complex is stable. The docking study and MD simulation study indicates that in the protein-ligand complex, Broussoflavan A interact with active site of SARS-CoV-2 main protease.
Page(s): 1252-12672023-12-01T00:00:00ZRole of surfactants on Fe(II) catalyzed L-tryptophan oxidation by persulfateSrivastava, AbhishekGoswami, Madhav KrishnaSrivastava, KrishnaSrivastava, Neetuhttp://nopr.niscpr.res.in/handle/123456789/630232023-12-20T09:45:34Z2023-12-01T00:00:00ZTitle: Role of surfactants on Fe(II) catalyzed L-tryptophan oxidation by persulfate
Authors: Srivastava, Abhishek; Goswami, Madhav Krishna; Srivastava, Krishna; Srivastava, Neetu
Abstract: The present study aims to explore the kinetics of Fe(II) catalyzed L-tryptophan (Trp) oxidation in micellar media by
persulfate ion (S2O8
2–). The reaction's progress has been analyzed as an indicator of [S2O8
2–], temperature, [Trp], [Fe(II)],
[Surfactant], ionic strength, and [H+]. The S2O8
2– undergoes a 1:1 stoichiometric interaction with Trp. The observed reaction
exhibits first-order kinetics with regards to [S2O8
2–], fractional-first-order with respect to [H+], linear reliance to [Fe(II)], and
invariance with respect to [Trp] within the range of concentrations investigated. The observed decrement in reaction rate
upon electrolyte introduction is suggestive of a negative salt effect. The oxidation rate is significantly enhanced by Fe(II)
solution (as a catalyst) at lower concentrations. Both the cationic cetyltrimethylammonium bromide (CTAB) and the anionic
sodium dodecyl sulfate (SDS) have been shown to inhibit the oxidation rate, while the non-ionic Triton X-100 (TX-100)
does not have a noticeable impact on the reaction rate.
Page(s): 1268-12752023-12-01T00:00:00Z