Durdagi, SerdarΜαυρομούστακος, ΘωμάςΠαπαδόπουλος, Μάνθος Γ.OXFORDFor the first time, a set of experimentally reported [60] fullerene derivatives were subjected to the 3D-QSAR/CoMFA and CoMSIA studies. The aim of this study is to propose a series of novel [60] fullerene-based inhibitors with optimal binding affinity for the HIV-1 PR enzyme. The position of the template molecule at the cavity of HIV-1 PR was optimized and 3D QSAR models were developed. Relative contributions of steric/electrostatic fields of the 3D-QSAR/CoMFA and CoMSIA models have shown that steric effects govern the bioactivity of the compounds, but electrostatic interactions play also an important role. The de novo drug design Leapfrog simulations provided a series of novel compounds with predicted improved inhibition effect.6283-628910.1016/j.bmcl.2008.09.107https://doi.org/10.1016/j.bmcl.2008.09.107https://hdl.handle.net/10442/124070960-894XengPergamon© 2008 Elsevier Ltd. All rights reserved.Bioorganic & Medicinal Chemistry LettersFullerene3D QSARHIV-1 PRMolecular dynamicsChemistry, MedicinalMolecular dockingCoMFACoMSIA3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitorsΆρθρο σε επιστημονικό περιοδικό2008-12-01Δημοσίευση σε περιοδικόPublication in journalΟργανική χημείαOrganic Chemistryisi - Chemistry, Organic includes resources that focus on synthetic and natural organic compounds their synthesis, structure, properties, and reactivity. Research on hydrocarbons, a major area of organic chemistry, is included in this category.Φαρμακευτική χημείαMedicinal chemistryisi - Chemistry, Medicinal includes resources emphasizing the isolation and study of substances with therapeutic potential. Topics of interest are quantitative structure-function relationships, structural characterization and organic syntheses of naturally occurring compounds, and chemical and analytical techniques used in rational drug design. See also the PHARMACOLOGY & PHARMACY category.Φαρμακολογία και ΦαρμακευτικήPharmacology and Pharmacyisi - Pharmacology & Pharmacy covers resources on the discovery and testing of bioactive substances, including animal research, clinical experience, delivery systems, and dispensing of drugs. This category also includes resources on the biochemistry, metabolism, and toxic or adverse effects of drugs.Επιστημονικό άρθροScientific articleΕθνικό Ίδρυμα Ερευνών (ΕΙΕ)Greek Aggregator OpenArchives.gr | National Documentation Centre (EKT)