A novel series of pyrazole derivatives toward biological applications: experimental and conceptual DFT characterization.
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DOI: 10.1007/s11030-021-10342-z
Abstract: A new series of 13 pyrazole-derivative compounds with potential antifungal activity were synthetized with good yields. The series have the (E)-2-((1-(R)-3,5-dimethyl-1H-pyrazol-4-yl)diazenyl)phenol general structure and were characterized by means of X-ray diffraction, UV-Vis, FTIR, 1H-NMR, 13C-NMR,… read more here.
Keywords: characterization; series; series pyrazole; conceptual dft ... See more keywords
Conceptual DFT, QTAIM, and Molecular Docking Approaches to Characterize the T-Type Calcium Channel Blocker Anandamide
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DOI: 10.3389/fchem.2022.920661
Abstract: Graphical Abstract The anandamide is a relevant ligand due to its capacity of interacting with several proteins, including the T-type calcium channels, which play an important role in neuropathic pain and depression disorders. Hence, a… read more here.
Keywords: type calcium; dft qtaim; conceptual dft;
Virtual Prospection of Marine Cyclopeptides as Therapeutics by Means of Conceptual DFT and Computational ADMET
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DOI: 10.3390/ph15050509
Abstract: Bioactive peptides are chemical compounds created through the covalent bonding of amino acids, known as amide or peptide bonds. Due to their unusual chemistry and various biological effects, marine bioactive peptides have garnered considerable research.… read more here.
Keywords: virtual prospection; chemistry; conceptual dft; marine ... See more keywords