Spectroscopic, quantum mechanical studies, ligand protein interactions and photovoltaic efficiency modeling of some bioactive benzothiazolinone acetamide analogs

Mary, Y. Sheena; Yalçın, Gözde; Resmi, K.S.; Thomas, Renjith; Önkol, Tijen; Kasap, E.; Yildiz, İ̇lkay

doi:10.1007/s11696-019-01047-7

Cited by 43 publications

(10 citation statements)

References 23 publications

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“…In this compound C1 blue and red color clearly indicate to nucleophile and electrophile attack of the molecule. [ 30‐33 ]…”

Section: Resultsmentioning

confidence: 99%

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Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae

Begum,

Rao,

Rao

et al. 2022

Vietnam Journal of Chemistry

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The compound C1 from marine algae was isolated and characterized by FTIR, FT‐Raman and UV‐Vis, with compared to experimental and simulated methods. The compound optimized with DFT method with the WB97XD and 6‐311 + G(2d,p) basis set level. The infrared and Raman spectrum were calculated with same basis set level; the simulated spectrum good agreement with experimental one. The HOMO‐LUMO and MEP also calculated with above mentioned same basis set level; this study is mainly predicted to the biological activity of the titled compound C1. The wave function studies like localized orbital locator, electron localized function, average localized ionization energy and non‐covalent interaction also studied for another theoretical evidence of the titled compound. The ADMET properties are also studied for in this compound for the support of Swiss ADMET online tool. Molecular docking study showed a high binding affinity of ‐7.9 kcal/mol to act as a 5‐hydroxytryptamine release stimulant.

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“…In this compound C1 blue and red color clearly indicate to nucleophile and electrophile attack of the molecule. [ 30‐33 ]…”

Section: Resultsmentioning

confidence: 99%

“…In this compound C1 blue and red color clearly indicate to nucleophile and electrophile attack of the molecule. [30][31][32][33] data give enormous idea about the reactivity and stability of a compound. [34,35] HOMO denote to the electron giver and LUMO represent to the electron gainer.…”

Section: Molecular Electrostatic Potentialmentioning

confidence: 99%

Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae

Begum,

Rao,

Rao

et al. 2022

Vietnam Journal of Chemistry

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“…Analysis of the SARS-CoV proteins 6LZG, 6 W63, 6 M03 and 6 LU7 using PatchDock enabled the determination of score values of 6508, 5570, 5624 and 5894, respectively. Furthermore, the total interacting surface areas were established at 745.50, 688.10, 770.40 and 743.80 Å 2 , respectively, while the minimum atomic contact energies were −22.58, −331.05, −409.25 and 372.48 kcal mol −1 , correspondingly [ [90] , [91] , [92] ]. In addition, the molecule solvent accessibilities were found to be 3385.80, 3089.51, 2833.11 and 3009.17 Å 2 , respectively.…”

Section: Resultsmentioning

confidence: 99%

Structural investigations, quantum mechanical studies on proton and metal affinity and biological activity predictions of selpercatinib

Al‐Zaqri

Pooventhiran²,

Alharthi

et al. 2021

Journal of Molecular Liquids

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Cancer of the lungs and thyroid is particularly difficult to manage and treat. Notably, selpercatinib has recently been suggested as an effective drug to combat these diseases. The entire world is currently tackling the pandemic caused by the SARS-CoV-19 virus. Numerous pharmaceuticals have been evaluated for the management of the disease caused by SARS-CoV-19 (i.e., COVID-19). In this study, selpercatinib was proposed as a potential inhibitor of different SARS-CoV-19 proteins. Several intriguing effects of the molecule were found during the conducted computational investigations. Selpercatinib could effectively act as a proton sponge and exhibited high proton affinity in solution. Moreover, it was able to form complexes with metal ions in aqueous solutions. Specifically, the compound displayed high affinity towards zinc ions, which are important for the prevention of virus multiplication inside human cells. However, due to their charge, zinc ions are not able to pass the lipid bilayer and enter the cell. Thus, it was determined that selpercatinib could act as an ionophore, effectively transporting active zinc ions into cells. Furthermore, various quantum mechanical analyses, including energy studies, evaluation of the reactivity parameters, examination of the electron localisation and delocalisation properties, as well as assessment of the nonlinear optical (NLO) properties and information entropy, were conducted herein. The performed docking studies (docking scores −9.3169, −9.1002, −8.1853 and −8.1222 kcal mol −1 ) demonstrated that selpercatinib strongly bound with four isolated SARS-CoV-2 proteins.

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“…For the first transition, f was 0.58, which implies that the molecule possessed good light-harvesting efficiency (LHE) that is expressed as a function of f , as follows: LHE = 1–10 −f [ 36 , [45] , [46] , [47] , [48] , [49] , [50] ]. The value was 0.7376 for the first transition, which indicated that the compound could absorb 73.76% of incident-light energy for electronic excitation at that wavelength.…”

Section: Resultsmentioning

confidence: 99%

Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations

Alharthi

Al‐Zaqri

Alsalme

et al. 2021

Journal of Molecular Liquids

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Ripretinib is a recently developed drug for the treatment of adults with advanced gastrointestinal stromal tumors. This paper reports an attempt to study this molecule by electronic modeling and molecular mechanics to determine its composition and other specific chemical features via the density-functional theory (DFT), thereby affording sufficient information on the electronic properties and descriptors that can enable the estimation of its molecular bioactivity. We explored most of the physico-chemical properties of the molecule, as well as its stabilization, via the studies of the natural bond orbitals and noncovalent interactions. The electronic excitation, which is a time-dependent process, was examined by the time-dependent DFT with a CAM-B3LYP functional. The molecular docking study indicated that Ripretinib strongly docks with three known novel severe acute respiratory syndrome coronavirus 2 (SARS-n-CoV-2) proteins with a reasonably good docking score.

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Spectroscopic, quantum mechanical studies, ligand protein interactions and photovoltaic efficiency modeling of some bioactive benzothiazolinone acetamide analogs

Cited by 43 publications

References 23 publications

Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae

Quantum mechanical studies of 5‐amino‐2‐(6‐(2‐hydroxyethyl)‐3‐oxononyl) cyclohex‐2‐enone isolated from a marine algae

Structural investigations, quantum mechanical studies on proton and metal affinity and biological activity predictions of selpercatinib

Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations

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