ArticleMolecules (Basel, Switzerland)2013
Determining chemical reactivity driving biological activity from SMILES transformations: the bonding mechanism of anti-HIV pyrimidines.
Article in Molecules (Basel, Switzerland), 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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9 citing papers in PubMed, 30 citations in OpenAlex.
- Chemical Bonding by the Chemical Orthogonal Space of Reactivity.International journal of molecular sciences · 2020Article
- Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A-H.Molecules (Basel, Switzerland) · 2020Article
- Molecular Effects of Silver Nanoparticles on Monogenean Parasites: Lessons fromInternational journal of molecular sciences · 2020Article
- Structure-Based Design and in Silico Screening of Virtual Combinatorial Library of Benzamides Inhibiting 2-trans Enoyl-Acyl Carrier Protein Reductase ofInternational journal of molecular sciences · 2019Article
- Optimization of a Deep-Learning Method Based on the Classification of Images Generated by Parameterized Deep Snap a Novel Molecular-Image-Input Technique for Quantitative Structure-Activity Relationship (QSAR) Analysis.Frontiers in bioengineering and biotechnology · 2019Article
- Theoretical Reactivity Study of Indol-4-Ones and Their Correlation with Antifungal Activity.Molecules (Basel, Switzerland) · 2017Article
- Double Variational Binding--(SMILES) Conformational Analysis by Docking Mechanisms for Anti-HIV Pyrimidine Ligands.International journal of molecular sciences · 2015Article
- A Combined Pharmacophore Modeling, 3D QSAR and Virtual Screening Studies on Imidazopyridines as B-Raf Inhibitors.International journal of molecular sciences · 2015Article
- Design, synthesis, antifungal activities and 3D-QSAR of new N,N'-diacylhydrazines containing 2,4-dichlorophenoxy moiety.International journal of molecular sciences · 2013Article
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2 authors at 1 institution in 1 country.
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Abstract
Assessing the molecular mechanism of a chemical-biological interaction and bonding stands as the ultimate goal of any modern quantitative structure-activity relationship (QSAR) study. To this end the present work employs the main chemical reactivity structural descriptors (electronegativity, chemical hardness, chemical power, electrophilicity) to unfold the variational QSAR though their min-max correspondence principles as applied to the Simplified Molecular Input Line Entry System (SMILES) transformation of selected uracil derivatives with anti-HIV potential with the aim of establishing the main stages whereby the given compounds may inhibit HIV infection. The bonding can be completely described by explicitly considering by means of basic indices and chemical reactivity principles two forms of SMILES structures of the pyrimidines, the Longest SMILES Molecular Chain (LoSMoC) and the Branching SMILES (BraS), respectively, as the effective forms involved in the anti-HIV activity mechanism and according to the present work, also necessary intermediates in molecular pathways targeting/docking biological sites of interest.
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