Antidesma bunius is an edible berry fruit with many benefits, such as natural antimicrobials, anticancer, natural dyes, etc. However, data on chemical content in the fruit is still limited. The purpose of this research is to identify volatile compounds of Antidesma bunius fruit. We extracted and analyzed the A. bunius fruit's chemical content using GC-MS and HPLC-DAD-ESI-MS methods. Forty-nine compounds representing 99.91% of the total chromatogram's relative peak area were detected. Antidesma bunius is rich in 5-hydroxymethylfurfural (HMF) and ten other compounds with relative peak area >1%, such as furaldehyde, citric acid and others. We also found 109 compounds tentatively identified through HPLC-DAD-ESI-MS. Antidesma bunius contained HMF, several volatile compounds, organic acid, long-chain fatty acid, and photochromic compound.
Curculigoside A is a major bioactive phenolic glycoside of the medicinal plant of Curculigo orchioides. The present study was intended to obtain detail information of the pharmacokinetic properties including oral absorption, distribution, metabolism and toxicity of curculigoside A and its derivatives using in silico methods. Pharmacokinetic properties, absorption as well as distribution prediction using parameters of HIA (Human Intestinal Absorption), plasma protein binding, and permeability to Caco-2 cells were studied using the PreADMET and Toxtree package. The result showed that curculigoside A has absorption properties and permeability (permeability: middle) at medium level, and weakly bound to plasma proteins. Aglycone of curculigoside A was predicted to have good absorption properties and its permeability (permeability: middle) at medium level, and weakly bound to plasma proteins. Its derivatives, compounds of (2), (3), (4), (5), and (12), showed better absorption and distribution properties than that of curculigoside A. Toxicity prediction of curculigoside A and its derivatives showed no mutagenic or carcinogenic properties.
Heat shock protein 90 (Hsp90) is responsible for the correct folding of many cellular proteins. Several Hsp90 inhibitors have been developed for cancer treatment. The present in silico study aimed to evaluate the potential of several porphyrin derivatives conjugated with anthraquinone groups as Hsp90 inhibitors by using simulation of molecular docking and molecular dynamics. The binding mode of porphyrin hybrids to Hsp90, which was examined by using AutoDock 4.2, showed that all six porphyrin compounds fit well in the binding pocket of Hsp90. The pi-cationic interactions with Lys58 were exclusively observed in the interaction of each porphyrin hybrid. Stabilities of porphyrin-Hsp90 complexes were confirmed by 40-ns MD simulation, which was carried out with the help of AMBER16. Prediction of ligand affinity by using the MM-PBSA method showed that all complexes were energetically favorable as indicated by a negative binding free energy. The predicted affinities of tris−H 2 PyP−AQ, tris−H 2 PzP−AQ, bis−H 2 PzP−AQ, and mono−H 2 PzP−AQ are better than those of geldanamycin, a known inhibitor of Hsp90, which shows the importance of the electrostatic and van der Waals energies for ligand binding.
The amino monosaccharide glucosamine (2-amino-2-deoxy-D-glucose) is a natural component of the glycoproteins present in connective tissue and gastrointestinal mucosal membrane and acts as building block of glycosaminoglycans [1][2][3]. Hypothetical mechanisms by which glucosamine exerts its effects relates to glucosamine-induced reversal of the pro-inflammatory and joint-degenerating effects of interleukin-1, via an inhibitory effect on the interleukin-1 intracellular signaling cascade and especially by the reduction in the activation and nuclear translocation of the transcription factor NF-kB. Other putative mechanisms involve glucosamine as an inhibitor of catabolic enzymes, including matrix metalloproteinases [4]. Typically a salt of glucosamine, either the hydrochloride or sulfate, alone or in combination with other ingradients (for example chondroitin sulfate) are formulated into capsules, tablets and liquids for oral administration and have been marketed heavily over the last two decades. Recently, topical preparations of glucosamine, such as creams, gels and patches have also been developed intensely by pharmaceutical industries. This is due to the transdermal delivery route posses several advantages in therapy compared with oral route, such as circumventing first-pass metabolism or other possible problems associated with passage through gastrointestinal tract, producing relatively constant plasma levels of drugs and improving the patient compliance [5].Glucosamine does not contain a chromophore absorbing in region useful for UV vis detection. Therefore, in order to improve the detectability of glucosamine by UV vis spectroscopy and obtain adequate retention on hydrophobic stationary phase, HPLC methods with pre-analytical derivatisation procedure involving the reaction of amino group of glucosamine with hydrophobic chromophore should be achieved. In the present research we developed a HPLC method to analyzed glucosamine in cream dosage form and its diffusion liquid. Glucosamine was derivatized using 1-naphthyl isothiocyanate (NITC) forming a derivative, which was analyzed by HPLC using UV detection. The developed method was then validated according ICH guidelines [6]. Reaction of glucosamine with NITC using a standard aqueous solution produced a naphthylthiocarbomyl-glucosamine adduct that exhibited favorable UV absorbing properties. NITC derivatization reaction was not very sensitive to water. However, several approaches were undertaken to minimize its presence.
Nowdays, the use of cosmetics are increase. Soap is one of common cosmetics preparation used for body or face. Cosmetics soap must be safe and must not contain hazardous substances such as heavy metals. Heavy metals contained in cosmetics are generally impurities on cosmetic ingredients.Cosmetics soaps can be contaminated by heavy metals such as lead. This study intended to determine lead concentration commercial cosmetics soaps in Ciamis. Sample preparation was done by using the wet destruction using HNO3 : H2O2 (3:1). Lead was analyzed using Atomic Absorption Spectrophotometer (AAS) at the specific wavelength respectively 228,8. The results showed, just one sample that contain exceed levels of lead and 9 samples are meet the requirements.
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