Discovery of active site of vinblastine as application of nanotechnology in medicine

Vinblastine is antimitotic, anticancer medicine that disturbs normal microtubule formation and favours depolymerisation. Structural study and finding the active site of vinblastine are the targets of this research. Vinblastine was optimized in vacuum and then in different solvents by Density Functional Theory [DFT] method. Nuclear Magnetic Resonance [NMR] shift measurements were made in different solvents by various dielectric constants by Continuous Set of Gauge Transformations [CSGT]. The best structure and function of vinblastine was established. The conformational preferences may be attributed to stereoelectronic effects. The results showed that the structure of vinblastine is more stabile in water rather than the other media. The most active atoms of vinblastine were realized by various spectra of vinblastine in different media including vacuum and diverse solvents. Discovery of active site of vinblastine that could bind to tubulin to perform the antimitosis and anticancer effect in process of cell division was accomplished in this investigation. These data can be applicable to study the binding site of vinblastine-tubulin complex

computational study of cytotoxicity of substituted amides of pyrazine-2-carboxylic acids using QSAR and DFT based molecular surface electrostatic potential

Pyrazine derivatives are important class of compounds with diverse biological and cytotoxic activities and clinical applications. In this study, B3 p 86 / 6 - 31 + + G was used to compute and map the molecular surface electrostatic potentials of a group of substituted amides of pyrazine-2-carboxylic acids to identify common features related to their subsequent cytotoxicities. Several statistical properties including potentials extrema [V[s'mm]>V[s'max], the average of positive electrostatic potential on the surface [V[s+], the average of V[r] over the surface [Vs] and the Lowest Unoccupied Molecular Orbital [LUMO] and system cytotoxicities were computed. Statistically, the most significant correlation is a five -parameter equation with correlation coefficient, R[2] values of 0.922 and R[2adj] = 0.879. The obtained models allowed us to reveal cytotoxic activity of substituted amides of Pyrazine2-carboxcylic acid