DNA repair enzyme O⁶-methylguanine-DNA methyltransferase (MGMT), which plays an important role in inducing drug resistance against alkylating agents that modify the O⁶ position of guanine in DNA, is an attractive target for anti-tumor chemotherapy. A series of MGMT inhibitors have been synthesized over the past decades to improve the chemotherapeutic effects of O⁶-alkylating agents. In the pres...

The binding affinity and relative maximal efficacy of human A3 adenosine receptor (AR) agonists were each subjected to ligand-based three-dimensional quantitative structure-activity relationship analysis. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) used as training sets a series of 91 structurally diverse adenosine analogues with m...

The development of a new tailor-made scoring function to predict binding affinities of protein-ligand complexes is described. Knowledge-based pair-potentials are specifically adapted to a particular protein by considering additional ligand-based information. The formalism applied to derive the new function is similar to the well-known CoMFA approach, however, the fields used in the approach ori...

Flavonoids are potential antibacterial agents. However, key substituents and mechanism for their antibacterial activity have not been fully investigated. The quantitative structure-activity relationship (QSAR) and molecular docking of flavonoids relating to potent anti-Escherichia coli agents were investigated. Comparative molecular field analysis (CoMFA) and comparative molecular similarity in...

A quantitative structure-activity relationship (QSAR) study was performed on a series of indole amide analogues reported by Dai et al. [Bioorg Med Chem Lett (2003), 13, 1897-1901] to act as histone deacetylase (HDAC) inhibitors. The multiple regression analysis (MRA) revealed a model showing the significant dependence of the activity on molar refractivity (MR) and global topological charge inde...

B-RaF is a member of the RAF family of serine/threonine kinases involved in the regulation of cell growth, differentiation, and proliferation. It forms part of a conserved apoptosis signals through the RAS-RAF-MAPK pathway. As an important target of the cancer treatment B-Raf has more potential for researcher. The discovery of the B-RAF mutation [1] has elevated expectation for targeted therapy...

A new class of selective antagonists the N-Methyl-D-Aspartate (NMDA) receptor subunit 2B have been developed using molecular modeling techniques. The three-dimensional quantitative structure–activity relationship (3D-QSAR) study, based on comparative field analysis (CoMFA) and similarity index (CoMSIA) models, indicate that steric, electrostatic hydrogen bond acceptor fields a key function in a...

Abstract This paper describes a stacked thin-plate region for focusing the transmitted waves. The was designed to focus wave field in bulk medium by utilizing dispersion nature of Lamb first numerical calculation proved that an incident plane changes wavefront because different phase velocities plates with thicknesses, and resulting focused at target. Second, when delayed longitudinal applied e...