In this review, we analyze and illustrate the variation of the two main lead-like descriptors [molecular weight (MW) and the partition coefficient (logP)] in the generation of libraries in which a natural product (NP) is used as the guiding structure. Despite the different approaches used to create NP-like libraries, controlling these descriptors during the synthetic process is important to gen...

new statistic based models provide a wide area of prediction equipments for different science areas. among these fields biology have just entered the contest of interdisciplinary sciences. drug discovery is a long and expensive process which could be decreased with theoretical approaches. in this study, 500 reported assayed anti cancer molecules were extracted from science direct articles, sket...

Peptides are of great therapeutic potential as vaccines and drugs. Knowledge of physicochemical descriptors, including the partition coefficient logP, is useful for the development of predictive Quantitative Structure-Activity Relationships (QSARs). We have investigated the accuracy of available programs for the prediction of logP values for peptides with known experimental values obtained from...

A series of bis-pyridinium quaternary ammonium salts (bis-PyQAs) with different aryl and heteroaryl moieties were synthesized and their antimicrobial activity investigated. The inhibition effect of the compounds was evaluated against bacteria, molds and yeasts; the activities were expressed as the minimum inhibitory concentrations (MIC). The relationships between the structure descriptors (logP...

The empirically calculated parameter LogP(o/w), the log(10) of the coefficient for solvent partitioning between 1-octanol and water, has been used to provide the key data for a unique non-covalent interaction force field called HINT (Hydropathic INTeractions). This experimentally-derived force field encodes entropic as well as enthalpic information and also includes some representation of solva...

A series of 2-(substituted phenyl)-1H-benzimidazole (1-10) and [2-(substituted phenyl)-benzimidazol-1-yl]-pyridin-3-yl-methanone (11-19) derivatives were synthesized and tested in vitro for their antimicrobial activity. The results of QSAR investigation indicated the importance of molecular descriptors, dipole moment (mu), log of octanol water partition coefficient (logP) and second order molec...

In this work the antibacterial activity of asulfathiazole derivative was evaluated against both Staphylococcus aureus and Vibrio cholerae using cefotaxime, gentamicin, ciprofloxacin and sulfathiazole as controls. The evaluation of antimicrobial effect of the different compounds on the bacterial species was made by the method of microbial minimal inhibitory. The results indicate that bacterial g...

The hydrophobicity of peptide is an important factor that affects the dissolution behavior of proteins and peptides, also affect the physical and chemical properties. In this study, each amino acid side chain was characterized using three structure parameters (heuristic molecular lipophilicity potential, HMLP). The HMLP parameters, total surface area(S), lipophilic indices (L), and hydrophilic ...

In this study we introduce a rescoring method to improve the accuracy of docking programs against mPGES-1. The rescoring method developed is a result of extensive computational study in which different scoring functions and molecular descriptors were combined to develop consensus and rescoring methods. 127 mPGES-1 inhibitors were collected from literature and were segregated into training and e...