Background: Epilepsy is a chronic condition that confers social stigma, reduced engagement in work and social activities, increased risks of comorbidities, and premature death. It is often treated with medications, but in about a third of patients, epilepsy may be refractory to medications. It is estimated that each year 211,456 new individuals across Africa meet criteria for surgically treatable epilepsy, and the current volume of surgically treatable epilepsy is 1,819,067 cases across the region.
View Article and Find Full Text PDFIn this study, molecular interactions of prostate-specific membrane antigen (PSMA) with five chemically distinct urea-based boron-containing inhibitors have been investigated at the atomic level using molecular docking and molecular dynamics simulations. The PSMA-inhibitor complexations have been analyzed by comparing their binding modes, secondary structures, root-mean-square deviations, noncovalent interactions, principal components, and binding free energies. PSMA is a cell surface glycoprotein upregulated in cancerous cells and can be targeted by boron-labeled inhibitors for boron neutron capture therapy (BNCT).
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