Author
Arooba Sharif
Bio: Arooba Sharif is an academic researcher from University of Agriculture, Faisalabad. The author has contributed to research in topics: Density functional theory & Organic solar cell. The author has an hindex of 2, co-authored 2 publications receiving 17 citations.
Papers
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TL;DR: In this paper, four π-conjugated donor compounds, namely DR3TBDTC-M1, DR3tBDTCM-M2 and DR3TC-MC-M3, were formulated and studied to enhance the charge transfer properties in organic materials.
54 citations
TL;DR: In this article, four different types of dibenzo chrysene (DBC) based molecules (A1-A4) are designed to investigate their photovoltaic properties via quantum simulation.
32 citations
TL;DR: In this paper , five different thiourea derivatives were synthesized from aryl amines according to the reported method, and the geometry optimization of the targeted molecules was accomplished with density functional theory applying B3LYP function.
Abstract: ABSTRACT. In this study, five different thiourea derivatives were synthesized from aryl amines according to the reported method. 1-Benzoyl-3-(4-methoxyphenyl)thiourea (2) was confirmed with single crystal XRD analysis while 1-benzoyl-3-phenylthiourea (1), 1-benzoyl-3-(4-hydroxyphenyl)thiourea (3), 1-benzoyl-3-(2-nitrophenyl) thiourea (4) and 1-benzoyl-3-p-tolylthiourea (5) were elucidated with FTIR and NMR techniques. The geometry optimization of the targeted molecules was accomplished with density functional theory applying B3LYP function. The experimental (XRD) and calculated (DFT) bond angles and bond lengths were compared. The frontier molecular orbitals and molecular electrostatic potential were computed to determine the charge density distribution and possible sites for electrophilic and nucleophilic reactions of the crystalline compound. The synthesized compounds were evaluated as an anti-radical scavenger and enzyme (esterases and protease) inhibitor using in-vitro models. The results confirmed that the synthesized molecules have good anti-oxidant property while a moderate enzyme inhibiting activity. Docking study was conducted with acetylcholine and butyrylcholine esterase which suggested that molecules under study have a potential to inhibit these esterases and protease enzymes. On the basis of in-vitro studies, it is concluded that compound 2 is most active against all tested assays.
KEY WORDS: Thiourea, 2,2-Diphenyl-1-picrylhydrazyl, Enzyme inhibition, Density functional theory, Docking studies
Bull. Chem. Soc. Ethiop. 2021, 35(3), 587-600.
DOI: https://dx.doi.org/10.4314/bcse.v35i3.10
3 citations
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52 citations
TL;DR: A brief introduction of machine learning is provided and the application of machineLearning for polymeric material design is discussed, and the key challenges that are hindering the wide spread use of machine are discussed.
45 citations
TL;DR: In this paper, five new donor molecules were designed by structural tailoring of the already experimentally synthesized POBDT-4Cl, namely BDTM1, BDTM2, BDM3, BDMM4, BDMT5, and BDTM6.
44 citations
TL;DR: In this paper , a detailed theoretical consideration under DFT and TD-DFT methods was given to explore wavelength dependent (absorption maxima, first excitation energy, light harvesting efficiency), electronic (FMO, DOS, TDM), reactivity (IP, EA, MEP), and charge transfer parameters (Voc, FF) of selected molecules (SM1-SM4) in systematic way.
38 citations
TL;DR: In this article, a detailed theoretical consideration under DFT and TD-DFT methods was given to explore wavelength dependent (absorption maxima, first excitation energy, light harvesting efficiency), electronic (FMO, DOS, TDM), reactivity (IP, EA, MEP), and charge transfer parameters (Voc, FF) of selected molecules (SM1-SM4) in systematic way.
38 citations