Results 1 to 10 of about 21,527 (243)
Chemical Reactivity Theory and Empirical Bioactivity Scores as Computational Peptidology Alternative Tools for the Study of Two Anticancer Peptides of Marine Origin [PDF]
Molecules, 2019 This work presents an account of the reactivity behavior of the anticancer marine drugs, Soblidotin and Tasidotin, based on the calculation of the global and local descriptors resulting from Chemical Reactivity Theory (CRT), also known as Conceptual DFT,
Juan Frau +2 more
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Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT [PDF]
Marine Drugs, 2018 The MN12SX density functional, in connection with the Def2TZVP basis set, was assessed, together with the SMD solvation model (Solvation Model based on the Density), for calculation of the molecular properties and structure of a group of peptides of ...
Juan Frau +2 more
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Chemical-Reactivity Properties, Drug Likeness, and Bioactivity Scores of Seragamides A–F Anticancer Marine Peptides: Conceptual Density Functional Theory Viewpoint [PDF]
Computation, 2019 A methodology based on concepts that arose from Density Functional Theory (CDFT) was chosen for the calculation of global and local reactivity descriptors of the Seragamide family of marine anticancer peptides.
Norma Flores-Holguín +2 more
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Design and Bioactivity Evaluation of Chloro-Substituted Hydrazones
ProceedingsAroylhydrazones, created by combining aromatic aldehydes and hydrazides, have numerous biological effects such as analgesic, anti-inflammatory, anticancer, antimicrobial, and antibacterial [...]
Boryana Nikolova-Mladenova
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Computational Discovery of Marine Molecules of the Cyclopeptide Family with Therapeutic Potential
Pharmaceuticals, 2023 Stellatolides are natural compounds that have shown promising biological activities, including antitumor, antimicrobial, and anti-inflammatory properties, making them potential candidates for drug development. Chemical Reactivity Theory (CRT) is a branch
Norma Flores-Holguín +2 more
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Applied Sciences, 2023 Structural, conformational and spectroscopic investigations of the L-dopa molecule were made at the b3lyp/6-311++g** level using the Gaussian 09 software.
Rohit Kumar Yadav +2 more
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Molecules, 2023 Structural, conformational, and spectroscopic investigations of methyl-eugenol were made theoretically at the B3LYP-6-311++G**level. Experimental IR, Raman, and UV-vis spectra were investigated and analyzed in light of the computed quantities ...
Rohit Kumar Yadav +3 more
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Frontiers in Veterinary Science, 2023 Two novel proanthocyanidins, (2R, 3R)-(+)-Gallocatechin-(4β → 8)4-(2R, 3R)-(+)-gallocatechin (compound 1) and 3-O-galloyl-(2S, 3S)-(–)-epicatechin-(4α → 8)-[3-O-galloyl-(2S, 3S)-(–)-epicatechin (4α → 8)]2-(2S, 3S)-(–)-epicatechin (compound 2), were ...
Suman Lata +6 more
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Journal of Experimental Life Science, 2020 Aging is caused by an imbalance between antioxidants and ROS. Nuclear Factor Erythroid 2-related factor 2 (Nrf2) is a transcription factor that regulates antioxidant genes. Under normal conditions, Nrf2 will bind keap1 and cause degradation of Nrf2. Nrf2
Viona Faiqoh Hikmawati +3 more
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Heliyon, 2020 Conventional drugs used to treat Tuberculosis (TB) are becoming ineffective due to the occurrence of multiple drug resistant strains of tuberculosis (TB). This has made the TB disease a a serious global health dilemma. Hence, there is desperate necessity
Al Rey Villagracia +3 more
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