Results 41 to 50 of about 3,487,707 (291)

Synthesis, DFT Study and Bioactivity Evaluation of New Butanoic Acid Derivatives as Antiviral Agents

Biointerface Research in Applied Chemistry, 2021
In the present work, at first, density functional theory (DFT) calculations were utilized for the molecular design of the four new butanoic acid derivatives at B3LYP/6-31+G(d) level of theory. After DFT calculations, synthesis, FT-IR, 1H NMR, and 13C NMR
H. A. Almodarresiyeh, S. Shahab, S. Kaviani, M. Sheikhi, D. V. Lopatik, Z. Kuvaeva, H. G. Karankevich   +6 more
semanticscholar   +1 more source

Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs

Molecules, 2019
A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structures of the Papuamide family of marine peptides.
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Datasets comprising the quality validations of simulated protein-ligand complexes and SYBYL docking scores of bioactive natural compounds as inhibitors of Mycobacterium tuberculosis protein-targets

Data in Brief, 2022
Les scores d'amarrage et les paramètres de simulation pour étudier la puissance des composés naturels contre les cibles protéiques de Mycobacterium tuberculosis (Mtb) ont été récupérés par amarrage moléculaire et investigation structurelle in-silico.
Sravan Kumar Miryala, Soumya Basu, Aniket Naha, Reetika Debroy, Sudha Ramaiah, Anand Anbarasu, Saravanan Natarajan   +6 more
openaire   +3 more sources

PDGF-BB does not accelerate healing in diabetic mice with splinted skin wounds. [PDF]

, 2014
Topical application of platelet-derived growth factor-BB (PDGF-BB) is considered to accelerate tissue repair of impaired chronic wounds. However, the vast literature is plagued with conflicting reports of its efficacy in animal models and this is often ...
Abbott, Nicholas, Covert, Jill, Dubielzig, Richard, Isseroff, Roslyn, McAnulty, Jonathan, Motta, Monica, Murphy, Christopher, Park, Shin, Raghunathan, Vijay, Schurr, Michael, Shah, Nihar, Teixeira, Leandro   +11 more
core   +6 more sources

Insulin-Like Growth Factor (IGF)-I and -11 and IGFBinding Proteins-l, -2, and -3 in Children and Adolescents with Diabetes Mellitus: Correlation with Metabolic Control and Height Attainment. [PDF]

, 1995
The putative effects of diabetes and metabolic control on circulating levels of insulin-like growth factors (IGFs) and their binding proteins (IGFBPs) remain controversial.
Blum, Werner F., Hoeflich, Andreas, Kessler, Ulrike, Kiess, Wieland, Meiler, Barbara, Past, Roswitha, Strasser-Vogel, Brigitte   +6 more
core   +1 more source

Molecular docking, PASS analysis, bioactivity score prediction, synthesis, characterization and biological activity evaluation of a functionalized 2-butanone thiosemicarbazone ligand and its complexes [PDF]

Journal of Chemical Biology, 2017
2-Butanone thiosemicarbazone ligand was prepared by condensation reaction between thiosemicarbazide and butanone. The ligand was characterized by 1H NMR, 13C NMR, FT-IR, mass spectrometry and UV spectroscopic studies. Docking studies were performed to study inhibitory action against topoisomerase II (Topo II) and ribonucleoside diphosphate reductase ...
Tahmeena, Khan, Shalini, Dixit, Rumana, Ahmad, Saman, Raza, Iqbal, Azad, Seema, Joshi, Abdul Rahman, Khan   +6 more
openaire   +2 more sources

Target prediction utilising negative bioactivity data covering large chemical space. [PDF]

, 2015
BACKGROUND: In silico analyses are increasingly being used to support mode-of-action investigations; however many such approaches do not utilise the large amounts of inactive data held in chemogenomic repositories. The objective of this work is concerned
Afzal, Avid M, Bender, Andreas, Drakakis, Georgios, Engkvist, Ola, Lewis, Richard, Mervin, Lewis H   +5 more
core   +3 more sources

Study of Selected Flavonoid Structures and Their Potential Activity as Breast Anticancer Agents

Cancer Informatics, 2021
Flavonoids contain pharmacological effects that help to protect cells from damage. However, the anticancer activity of flavonoids is related to their modulation of signal transduction pathways within cancer cells.
Mohammed Hadi Ali Al-Jumaili, Muqdad Khairi Yahya Al hdeethi   +1 more
doaj   +1 more source

Turbo similarity searching: effect of fingerprint and dataset on virtual-screening performance. [PDF]

, 2009
Turbo similarity searching uses information about the nearest neighbors in a conventional chemical similarity search to increase the effectiveness of virtual screening with a data fusion approach being used to combine the nearest-neighbor information.
Barker, Davis, Delaney, Eckert, Edgar, Fukunishi, Glen, Goldman, Hert, Hert, Hert, Hert, Hert, Jain, Karthikeyan, Klon, Leach, Liu, Maldonado, Martin, Nikolova, Ormerod, Sheridan, Sheridan, Stahura, Truchon, Wale, Whittle, Willett, Willett, Willett, Willett, Willett, Williams, Zhang   +34 more
core   +1 more source

Bioactivity and Sensory Properties of Probiotic Yogurt Fortified with Apple Pomace Flour

Foods, 2020
To meet the demand for new functional foods in line with the trend of sustainable development, a novel probiotic yogurt fortified with 1%, 3%, and 5% apple pomace flour (APF) added immediately after inoculation with Lactobacillus acidophilus ...
M. Jovanović, M. Petrović, J. Miočinović, S. Zlatanović, Jovanka Laličić Petronijević, D. Mitić-Ćulafić, S. Gorjanović   +6 more
semanticscholar   +1 more source