Bollini, Mariela; Domaoal, Robert A.; Thakur, Vinay V.; Gallardo-Macias, Ricardo; Spasov, Krasimir A.; Anderson, Karen S.; Jorgensen, William L. published the artcile< Computationally-Guided Optimization of a Docking Hit to Yield Catechol Diethers as Potent Anti-HIV Agents>, Product Details of C7H3ClFN, the main research area is catechol ether anti HIV reverse transcriptase inhibitor computational optimization.
A 5-μM docking hit has been optimized to an extraordinarily potent (55 pM) non-nucleoside inhibitor of HIV reverse transcriptase. Use of free energy perturbation (FEP) calculations to predict relative free energies of binding aided the optimizations by identifying optimal substitution patterns for Ph rings and a linker. The most potent resultant catechol diethers feature terminal uracil and cyanovinylphenyl groups. A halogen bond with Pro95 likely contributes to the extreme potency of compound 42 (I). In addition, several examples are provided illustrating failures of attempted grafting of a substructure from a very active compound onto a seemingly related scaffold to improve its activity.
Journal of Medicinal Chemistry published new progress about AIDS (disease). 94087-40-8 belongs to class nitriles-buliding-blocks, and the molecular formula is C7H3ClFN, Product Details of C7H3ClFN.
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts