Quantitative structure-activity relationship (QSAR) modeling pertains to the construction of predictive models biological activities as a function structural and molecular information compound library. The concept QSAR has typically been used for drug discovery development gained wide applicability correlating with not only but also other physicochemical properties, which therefore termed quantitative structure-property (QSPR). Typical parameters that are account electronic hydrophobicity,...

The past decade had witnessed remarkable advances in computer science which given rise to many new possibilities including the ability simulate and model life's phenomena. Among one of greatest gifts contributed drug discovery is predict biological activity compounds doing so drives prospects for development novel drugs with robust properties.This review presents an overview computational methods utilized predicting compounds.The reader will gain a conceptual view quantitative...

Hydnophytum formicarum Jack. (Rubiaceae) is a medicinal plant whose tuberspossesses cardiovascular, anti-inflammatory and antiparasitic effects have been usedfor the treatment of hepatitis, rheumatism diarrhea. Herein we report isolation itsactive constituents testing their antimicrobial activity against 27 strains ofmicroorganisms using an agar dilution method antioxidative theDPPH SOD assays. The results show that crude hexane, dichloromethane, ethylacetate methanol extracts exert such...

Aromatase is an enzyme that plays a critical role in the development of estrogen receptor positive breast cancer. As aromatase catalyzes aromatization androstenedione to estrone, naturally occurring estrogen, it promising drug target for therapeutic management. The undesirable effects found inhibitors (AIs) are clinical use necessitate discovery novel AIs with higher selectivity, less toxicity and improving potency. In this study, we elucidate binding mode all three generations AI drugs...

This study reports the effect of Spilanthes acmella Murr. extracts on phenylephrine-induced contraction rat thoracic aorta as well their antioxidant activity. Results show that exert maximal vasorelaxations in a dose-dependent manner, but effects are less than acetylcholine-induced nitric oxide (NO) vasorelaxation. Significant reduction is observed both N(G)-nitro-l-arginine methyl ester (l-NAME) and indomethacin (INDO). In presence l-NAME plus INDO, synergistic observed, leading to loss...

Nicotinic acid (also known as vitamin B3) is a dietary element essential for physiological and antihyperlipidemic functions. This study reports the synthesis of novel mixed ligand complexes copper with nicotinic other select carboxylic acids (phthalic, salicylic anthranilic acids). The tested exhibited superoxide dismutase (SOD) mimetic activity antimicrobial against Bacillus subtilis ATCC 6633, minimum inhibition concentration 256 microg/mL. Copper complex nicotinic-phthalic (CuNA/Ph) was...

Abstract The prediction of the excitation and emission maxima green fluorescent protein (GFP) chromophores were investigated by a quantitative structure‐property relationship study. A data set 19 GFP color variants an additional consisting 29 synthetic collected from literature. Artificial neural network implementing back‐propagation algorithm was employed. proposed computational approach reliably predicted with correlation coefficient exceeding 0.9. usefulness quantum chemical descriptors...

The molecular mechanism of ethylenediaminetetraacetic acid (EDTA)-induced membrane destabilization has been studied using a combination four biophysical techniques on artificial lipid membranes. Data from Langmuir film balance and epifluorescence microscopy revealed the fluidization expansion effect EDTA phase behavior monolayers either 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) or mixtures DPPC metal-chelating lipids, such as...

A dramatic increase in pesticide usage agriculture highlights the need for on-site monitoring public health and safety. Here, a paper-based sensor combined with wet system was developed simple rapid screening of organophosphate (OP) carbamate (CM) pesticides based on inhibition acetylcholinesterase (AChE). The designed as foldable device consisting cover detection sheets pre-prepared indoxyl acetate AChE, respectively. requires only incubation sample test zone 10 minutes, followed by closing...

This study investigated bioactive extracts of Polyalthia debilis (Annonaceae) with antimicrobial, antimalarial and cytotoxic activities. Extensive chromatographic isolations provided azafluorenone alkaloids; onychine (1) 7-methoxyonychine (2) together a mixture β–sitosterol stigmasterol. The two alkaloids were isolated from the P. for first time. Isolated fractions containing triterpenoids (C7, C8 C9) exhibited most potent antimicrobial activity against many bacterial strains minimum...

Nowadays, a lot of produce (fruits and vegetables) sold in many countries are contaminated with pesticide residues, which cause severe effects on consumer health, such as cancer neurological disorders. Therefore, this study aims to determine whether cooking processes can reduce the residues commonly consumed vegetables (Chinese kale yard long beans) Thailand. For experiments, two were cooked using three different processes: boiling, blanching, stir-frying. After treatments, all control...

Molecular imprinting is a technology that facilitates the production of artificial receptors toward compounds interest. The molecularly imprinted polymers act as antibodies, receptors, or enzymes with added benefit over their biological counterparts being highly durable. In this study, we prepared for purpose binding specifically to tocopherol (vitamin E) and its derivative, acetate. Binding template was found be two times greater than control, non-imprinted polymers, when using only 10 mg...

Neuraminidase (NA) is a glycoprotein found on the surface of influenza A virus that used for releasing new progeny virions by cleaving terminal sialic acid residue from infected cells. Therefore, NA an interesting potential target to design promising inhibitiors serve as antiviral agents preventing viral propagation. In this study, data set 61 H1N1 neuraminidase inhibitors was employed in construction quantitative structure-activity relationship (QSAR) model using CORrelation And Logic...