We show that the topological polar surface area (TPSA) descriptor and the radial distribution function (RDF) applied to electronic and steric atom properties, like the conjugated electrotopological state (CETS), are the most relevant features/descriptors for predicting the human intestinal absorption (HIA) out of a large set of 2934 features/descriptors. A HIA data set with 196 molecules with m...

The HMW1 and HMW2 adhesins of nontypeable Haemophilus influenzae are high-molecular weight proteins that are secreted by the two-partner secretion (TPS) pathway, also known as the Type Vb secretion pathway [1,2]. TPS systems typically consist of a large extracellular protein called a TpsA protein (encoded by a tpsA gene) and a cognate outer membrane pore-forming translocator protein called a Tp...

Background: The skin is the largest organ of body and provides main barrier between internal external environment. Assessment permeability critical importance for understanding predicting in vivo efficacy bioavailability bioactive phenolic compounds. Objectives: This study investigated relationship compounds using silico methods. Methods: Screening was performed on 475 randomly selected Molecul...

Citrus maxima or pomelo is a plant that has potential as an anticancer because it contains flavonoids. One of the targets breast receptors HER-2 protein. This research aims to determine activity, toxicity compound, and prediction physicochemical properties flavonoids contained in through silico approach. Flavonoid compounds were screened using SwissADME with Lipinski's rule five, Torsion, TPSA,...

A series of novel N-substituted-β-d-glucosamine derivatives that incorporate benzenesulfonamides were designed using a fragment-based drug design strategy. Each derivative was synthesized and evaluated in vitro for its inhibitory activity against human carbonic anhydrase (hCA) IX; several derivatives displayed desirable potency profiles against this enzyme. The molecular docking studies provide...

Key to the pharmaceutical utility of certain macrocyclic drugs is a 'chameleonic' ability to change their conformation to expose polar groups in aqueous solution, but bury them when traversing lipid membranes. Based on analysis of the structures of 20 macrocyclic compounds that are approved oral drugs, we propose that good solubility requires a topological polar surface area (TPSA, in Å(2)) of ...

A QSAR toxicity analysis has been performed for a series of 19 alkaloids with the lycoctonine skeleton. GA-MLRA (Genetic Algorithm combined with Multiple Linear Regression Analysis) technique was applied for the generation of two types of QSARs: first, models containing exclusively 3D-descriptors and second, models consisting of physicochemical descriptors. As expected, 3D-descriptor QSARs have...