Results 1 to 10 of about 3,487,570 (168)

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, Norma Flores-Holguín, Daniel Glossman-Mitnik   +2 more
doaj   +3 more sources

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, Norma Flores-Holguín, Daniel Glossman-Mitnik   +2 more
doaj   +3 more sources

Chemical-Reactivity Properties, Drug Likeness, and Bioactivity Scores of Seragamides A–F Anticancer Marine Peptides: Conceptual Density Functional Theory Viewpoint

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, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +2 more sources

The theoretical investigation of global reactivity descriptors, NLO behaviours and bioactivity scores of some norbornadiene derivatives

Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2018
In this study, global reactivity descriptors such as ionization potential, electron affinity, electronegativity, chemical hardness, softness and electrophilicity index of norbornadiene derivatives which include some halogen atoms and atom groups, have ...
Serpil Eryılmaz
doaj   +2 more sources

Pyrenosetins A–C, New Decalinoylspirotetramic Acid Derivatives Isolated by Bioactivity-Based Molecular Networking from the Seaweed-Derived Fungus Pyrenochaetopsis sp. FVE-001

Marine Drugs, 2020
Marine algae represent a prolific source of filamentous fungi for bioprospecting. In continuation of our search for new anticancer leads from fungi derived from the brown alga Fucus vesiculosus, an endophytic Pyrenochaetopsis sp. FVE-001 was selected for
Bicheng Fan, Pradeep Dewapriya, Fengjie Li, Martina Blümel, Deniz Tasdemir   +4 more
doaj   +2 more sources

Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors

Journal of Chemistry, 2019
Five density functionals, CAM-B3LYP, LC-ωHPBE, MN12SX, N12SX, and ωB97XD, in connection with the Def2TZVP basis set were assessed together with the SMD solvation model for the calculation of the molecular properties, chemical reactivities, and ...
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +2 more sources

In Silico Study Approach on a Series of 50 Polyphenolic Compounds in Plants; A Comparison on the Bioavailability and Bioactivity Data

Molecules, 2022
Fifty (50) phytocompounds from several subclasses of polyphenols, chosen based on their abundance in the plant world, were analyzed through density functional methods, using computational tools to evaluate their oral availability and particular ...
Amalia Stefaniu, Lucia Camelia Pirvu
doaj   +2 more sources

A Comprehensive In Silico Exploration of Pharmacological Properties, Bioactivities, Molecular Docking, and Anticancer Potential of Vieloplain F from Xylopia vielana Targeting B-Raf Kinase

Molecules, 2022
Compounds derived from plants have several anticancer properties. In the current study, one guaiane-type sesquiterpene dimer, vieloplain F, isolated from Xylopia vielana species, was tested against B-Raf kinase protein (PDB: 3OG7), a potent target for ...
Syed Shams ul Hassan, Syed Qamar Abbas, Fawad Ali, Muhammad Ishaq, Iqra Bano, Mubashir Hassan, Hui-Zi Jin, Simona G. Bungau   +7 more
doaj   +2 more sources

SCMTHP: A New Approach for Identifying and Characterizing of Tumor-Homing Peptides Using Estimated Propensity Scores of Amino Acids

Pharmaceutics, 2022
Tumor-homing peptides (THPs) are small peptides that can recognize and bind cancer cells specifically. To gain a better understanding of THPs’ functional mechanisms, the accurate identification and characterization of THPs is required.
Phasit Charoenkwan, Wararat Chiangjong, Chanin Nantasenamat, Mohammad Ali Moni, Pietro Lio’, Balachandran Manavalan, Watshara Shoombuatong   +6 more
doaj   +2 more sources

In vitro evaluation of enamel bond strength of an orthodontic adhesive enhanced with 2 wt% nano-hydroxyapatite derived from Asian Moon Scallop (Amusium pleuronectes) [PDF]

Biomaterial Investigations in Dentistry
Objective: Bracket detachment remains a frequent complication in orthodontic treatment, often resulting in extended treatment duration and increased clinical workload.
Eddy Heriyanto Habar, Gufa Bagus Pamungkas, Maria Tanumihardja   +2 more
doaj   +2 more sources