Glycerol (G) is the major co-product in transesterification process of biodiesel. As clean energy demand increases, production G also increases and new ways re-using it are needed. In last decade, some experimental studies claimed that its derivative, malonic acid (MA), could be used as corrosion inhibitors. Yet, presently, there little evidence more needed to confirm MA have a good performance...

BACKGROUND AND AIM Beta-adrenergic antagonists have been established as first line treatment in the medical management of hypertension, acute coronary syndrome and other cardiovascular diseases, as well as for the prevention of initial episodes of gastrointestinal bleeding in patients with cirrhosis and esophageal varices, glaucoma, and have recently become the main form of treatment of infanti...

Experimental and theoretical methods are used to probe the mechanism and site requirements for C–C bond formation and hydride transfer (HT) reactions of alkane-alkene mixtures on solid acids with diverse acid strength and confining voids. Such methods provide quantitative descriptors of reactivity in terms of the properties of molecules and solids for chemistries that enable the practice of alk...

the 13c chemical shifts for a series of compounds which includes carboxylic acids, aldehydes, ethers, ketones and hydrocarbons were simulated by using the parametric techniques. the observed chemical shifts were related to numerically encoded structural parametes called descriptors. two new electronic descriptors were added to the previous descriptors. ploting of experimental versus calculated ...

Benzimidazoles, an important member of the N-heterocyclic carbenes family, draw attention to their catalytic properties as well pharmaceutical activity. Since these molecules are relatively easy synthesize and derivatize, they frequently used in synthesis species with desired metal complexes species. The interactions kinds tissue blood components important. interaction bioactive serum albumin, ...

Introduction: Sniffin’ Sticks smell identification test is a tool used for evaluation of olfactory function but the results are culture-dependent. It relies on the subject’s familiarity to the odorant and descriptors. This study aims to develop the Malaysian version of Sniffin’ Sticks smell identification test suitable for local population usage. Materials and Methods:   The o...

a b s t r a c tintroduction: craving to methamphetamine is a significant health concern and exposure to methamphetamine cues in laboratory can induce craving. in this study, a task designing procedure for evaluating methamphetamine cue-induced craving in laboratory conditions is examined. methods: first a series of visual cues which could induce craving was identified by 5 discussion sessions b...

first principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (dft) method. computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. all calculations were performed using dmol3 code which is based on dft. the doubl...

Binary Logistic Regression (BLR) has been developed as non-linear models to establish quantitative structure- activity relationships (QSAR) between structural descriptors and biochemical activity of carbonic anhydrase inhibitors. Using a training set consisted of 21 compounds with known ki values, the model was trained and tested to solve two-class problems as active or inactive on the basi...

This study has focused on the structure, bonding, and reactivity analysis of closo-borate anions [BnHn]2? (n = 5–12). Several descriptors B–H interactions have been calculated. It found that values electron density total energy at bond critical point are most useful for investigation interactions. Using results from descriptor analysis, one may conclude orbital in increase with increasing boron...