Identification of new theobromine-based derivatives as potent VEGFR-2 inhibitors: design, semi-synthesis, biological evaluation, and <i>in silico</i> studies
Ibrahim H. Eissa, Reda G. Yousef, Hazem Elkady, Eslam B. Elkaeed, Aisha A. Alsfouk, Dalal Z. Husein, Ibrahim M. Ibrahim, Mostafa A. Elhendawy, Murrell Godfrey, Ahmed M. Metwaly
Abstract
results. Several computational analyses (DFT, MD simulations, MM-GBSA, PLIP, and essential dynamics) supported the stability of the 15a-VEGFR-2 complex. Overall, the biological and computational findings suggest that compound 15a could be a promising lead compound for the development of a novel apoptotic anticancer agent.
Topics & Concepts
In silicoTheobromineIdentification (biology)Computational biologyChemistryCombinatorial chemistryStereochemistryPharmacologyBiologyBiochemistryTheophyllineBotanyGeneAngiogenesis and VEGF in CancerBioactive Compounds and Antitumor AgentsSynthesis and biological activity