A candidate drug compound is released for clinical trails (in vivo activity) only if its physicochemical properties meet desirable bioavailability and partitioning criteria. Amino acid side chain analogs play vital role in the functionalities of protein and peptides and as such are important in drug discovery. We demonstrate here that the predictions of solvation free energies in water, in 1-oc...

A penalized expectation of determinant (ED)-optimal design with a discrete parameter distribution was used to find an optimal experimental design for assessment of enzyme kinetics in a screening environment. A data set for enzyme kinetic data (V(max) and K(m)) was collected from previously reported studies, and every V(max)/K(m) pair (n = 76) was taken to represent a unique drug compound. The d...

There are variety of anticancer treatments including chemotherapeutic drugs, which are known to induce cell growth arrest and apoptosis through DNA damage and cytoskeleton toxicity. Meanwhile, histone deacetylase (HDAC) inhibitors could apply their antitumor activity through chromatin remodeling and gene expression modulation that affect the cell cycle and survival pathways. This paper proposes...

Current strategies for drug discovery have reached a bottleneck where the paradigm is generally "one gene, one drug, one disease." However, using holistic and systemic views, network pharmacology may be the next paradigm in drug discovery. Based on network pharmacology, a combinational drug with two or more compounds could offer beneficial synergistic effects for complex diseases. Interestingly...

Liquid drug preparations are the most convenient for pediatric patients. Unfortunately, these formulations very often contain ethanol, which may have an impact on children development. Moreover, medicines containing alcohol may cause undesirable interactions in conjunction with other drugs. This work reports complete validated method for the quantitation of ethanol in commercial medicated syrup...

For medical professionals involved in cancer chemotherapy, occupational exposure of anticancer agents is considered a health risk. Education about the handling of anticancer drugs and proper use of protective equipment are important for reducing occupational exposure of anticancer drugs. Furthermore, monitoring of the contamination level of anticancer drugs is important for determining the prop...

Therapy of oral, esophageal and gastrointestinal candidiasis is still a common problem that can be solved by an administration of antimycotics. Major disadvantage of registered commercial antifungal medicinal products is their price, so the health care system and its payers may profit from extemporaneous compounding. An appropriate drug therapy for candidiasis (trush) is nystatin, which is a su...

Attention is given here to the mass spectral data of impurities present in illicit drug preparations of 3,4-(methylenedioxy)amphetamine and 3,4-(methylenedioxy)methylamphetamine. These "designer" drugs, having emphatic properties, were synthesized following well-known procedures such as the reductive amination route, the Leuckart reaction, and the nitropropene and the bromopropane routes. Based...