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More than 111 million people worldwide have been affected by the COVID-19 outbreak caused by SARS-CoV-2. The main therapeutic target of COVID-19 is main protease (Mpro). It plays a key role as an enzyme in the SARS-CoV-2 replication and transcription. In this case, the alpha-mangostin potentially has antiviral activity against Mpro by inhibiting this enzyme. Nevertheless, the alpha-mangostin has low solubility and a lack of information about alpha-mangostin activity against the SARS-CoV-2. The aim of this study is to describe the molecular interactions and identify the pharmacokinetics profile between alpha-mangostin and its derivatives. in silico study was conducted by pharmacokinetics and toxicity prediction, molecular docking simulation, and Lipinski's rule of five. FKS9 has a Gibbs free energy value of-10.5 kcal/mol with an inhibition constant of 36.45 μM and an interaction with amino acid His41 residue. Its human intestinal absorption and Caco-2 values were 95.13% and 47.71% while the plasma protein binding and blood-brain barrier values were 96.66% and 6.99%. FKS9 also has no mutagenic and carcinogenic potential. FKS9 as an alpha-mangostin derivative had the best interaction with the Mpro enzyme and its pharmacokinetic profiles was identified.UltravioletA (UVA) rays with an intensity of 95% can induce skin cancer due to the activation of reactive oxygen species (ROS). The 3,4-dimethoxychalcone (3,4-DMC) chalcone derivative has a wide wavelength, antioxidant activity, presumed has activity as sunscreen (UVA rays). Topical delivery of water-insoluble 3,4-DMC with log P 3.84 required capable, cream formulation was chosen because it was suitable for application this chemical sunscreen. This study aims to obtain the optimal formulation of 3,4-DMC in a sunscreen cream dosage form as a UVA-protection factor (UVA-PF). This study involves experimental design. The cream 3,4-DMC was evaluated physically for 4 weeks by measuring pH, viscosity, spreadability, adhesion, centrifugation, freeze-thaw, photostability, UVA-PF used TranporeTM tape, and skin irritation test on animals. The result obtained was evaluated statistically using ANOVA (SPSS version 24). The ratio UVA/UVB value of 3,4 DMC sunscreen cream having 5 stars (*****) for all concentrations, shows the product in this study can be used as an anti-UVA agent in sunscreen cream cosmetic products. The stability of the cream has pH 4.0-4.2; spreadability 5-6 cm; viscosity 4.470-5.763; and adhesion less then 1 s. Freeze-thaw and centrifugation were known did not affect the stability due to the absence of separation. There was no wavelength shift in the photostability test and no skin irritation due to in vivo examination using New Zealand rabbits. The 3,4-DMC as a new agent in conventional sunscreen cream dosage form has good properties as a protection against UVA rays.White spots are common side effects of orthodontic treatment, and their presence after debonding appears unesthetic. This study aimed to quantify and compare the visual improvement in postdebonding white spot lesions following fluoride and casein phosphopeptide-amorphous calcium phosphate (CPP-ACP) application. The sample included 42 upper premolars extracted for orthodontic reasons. Universal premolar brackets were bonded to the facial surfaces of the teeth that were exposed to a demineralization solution to create artificial white spot lesions, after which the brackets were debonded. The specimens were randomly allocated to three treatment groups (n = 14, each) acidulated phosphate fluoride (APF) gel application group; CPP-ACP paste application group; and control group. pH cycling was conducted to all groups for 14 days. Quantitative measurements were carried out using a spectrophotometer at the following times before and after the white spot lesions artificially formed and after treating them. All groups showed significant differences in color change before and after treatment. However, there was no significant difference in the color improvement between the APF gel and CPP-ACP paste application groups. Although CPP-ACP application improved the color of the white spot lesions, it did not differ significantly from that of fluoride application.A wide-range, specific, and precise liquid chromatography tandem mass spectrometric (LC-MS/MS)technique for quantifying fluoxetine (FLX) in human plasma was developed using the RapidTrace® automated solid-phase extraction (SPE) method; the analyte and internal standard (IS) were extricated on Oasis MCX SPE cartridges. Acetonitrile and 5 mM ammonium formate buffer (9010 v/v) were used as mobile phase to achieve chromatographic separation on the reverse phase (C18 column). The analyte and IS were ionized using +ve electrospray ionization approach which was further traced by multiple-reaction monitoring on a tandem mass spectrometer. To quantify the FLX and FLX-d5, the parent-to-daughter ion transition of m/z of 310.0/44.1 and 315.0/44.0 was used, respectively. The method demonstrated a linear active limit of 0.20-30 ng/ml with recoveries ranging from 63.04% to 79.39% for quality control samples and 61.25% for IS samples. The concentrations over the calibration range demonstrated acceptable precision and accuracy. Due to the high inconsistency of the FLX concentration data, the minimum threshold of the assay was kept at 0.20 ng/ml. The flow rate was maintained at 500 μL/min, and the time for sample analysis for each injection was 3.5 min. The method was found to be specific, sensitive, and faster with minimum utilization of organic solvents and was utilized further for metabolic and pharmacokinetic studies.Severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2) main protease (S-CoV-2 Mpro) is one of the main targets in designing antiviral against SARS-CoV-2. Centella asiatica contains several triterpenoids, polyacetylenes, and benzoic ester derivative with various biological activities including anti-inflammation and antiviral. Triterpenoids from C. asiatica could act as inhibitors of S-CoV-2 Mpro. The main objective of this study was to identify potential natural products from C. asiatica as S-CoV-2 Mpro inhibitor with better pharmacokinetic through in silico molecular docking method. As much as 11 compounds from C. asiatica were docked with S-CoV-2 Mpro (PDB ID 6LU7) using AutoDock v4.2.6. Pharmacokinetic parameters of these compounds were assessed using SwissADME (free access webserver). Molecular docking results of 11 natural products indicated that asiatate 6 and asiatate 10 have strong interaction with quite similar binding free energy compared to native ligand (‒9.00 and‒9.58 kcal/mol compared to ‒9.18 kcal/mol, respectively) with proper interaction to the catalytic dyad (His41 and Cys145). Pharmacokinetic analysis revealed that asiatate 4, asiatate 10, and asiatate 11 have poor pharmacokinetic properties. These results indicated that asiatate 6 could be recommended for further study as S-CoV-2 Mpro inhibitor.Emergence of artemisinin resistance leads the people to discover the new candidate for antimalarial drug. Combinatorial phylogeny and ethnobotanical approach may be useful to minimize the expenditure and time in laboratory testing. Seven hundred and thirty-three ethnomedicinal plants were listed from literature search. Obtained 340 internal transcribed spacer (ITS) sequences of plant list which met criteria were retrieved from GenBank NCBI and analyzed by MUSCLE and maximum likelihood phylogenetic test to generate the phylogenetic tree. Interactive phylogenetic tree was generated by Interactive Tree of Life (ITOL, https//itol.embl.de) and showed strong clustered pattern on Asteraceae. Afterward, 16 species of Asteraceae were selected to investigate the antimalarial activity, phytochemical, and genetic diversity. The presence of phytochemical was determined by standard method. DNA fluorescence-based assay was performed to determine the antimalarial activity against 3D7 Plasmodium falciparum. IC50μg/mL was usedful to narrow down the selection of antimalarial plants candidate.The study aimed to investigate the interaction of host-guest between α-mangostin and β-cyclodextrin (βCD) and also to calculate the energy of the complex system between α-mangostin with βCD for drug delivery using methods of 15 molecular dynamics and molecular docking. Simulation of molecular docking and molecular dynamics was utilized to determine molecular interactions and the complex system's bond energy. The docking simulation results showed that α-mangostin-βCD complex has a Gibbs energy value (ΔG) of -6.69 kcal/mol. The Gibbs energy value (ΔG) of molecular dynamics simulation from MMGBSA calculation showed the binding energy of α-mangostin-βCD - 11.73 kcal/mol.It has been known that in respiratory disease, antibiotic is selected for respiratory diseases or lung infections and this research focused on ciprofloxacin HCl as a model. The aim was to evaluate the effect of kappa-carrageenan polymer concentrations on characteristics, release, and drug deposition in the lung. Ciprofloxacin HCl-carrageenan microspheres were produced with kappa carrageenan (0.75%, 0.50%, and 0.25%) as polymer and KCl (1.5%) as crosslinker. Bestatin nmr Physical characteristics were included morphology, size, moisture content, swelling index, mucoadhesivity, drug loading, entrapment efficiency, and yield. Freeze-dried microspheres were inhaled by animal, and drug deposition was observed. Results showed that dried, smooth, and spherical microspheres of size of 1.34 to 1.70 μm and loading of 15.63% to 38.72%. Entrapment efficiency and yield were 25.38%-51.61% and 52.53%-63.19%, respectively. Mucoadhesivity was 0.0059-0.0096 kg force, and release in 24 h was 74.38%-81.02%. Release kinetics demonstrated Higuchi mechanism. Increasing carrageenan concentration affected size, loading, and efficiency but did not influence adhesivity, yield, and release. Higher amount of polymer caused the lower deposit on the lungs. Respirable size of ciprofloxacin HCl-kappa carrageenan microspheres was successfully achieved target site and prolonged residence time in lungs.The estrogen hormone dependent accounts for a major cause in the incidence of women breast cancer. Thus, their receptor, especially the estrogen receptor α (ER-α), is becoming a target in endocrine treatment. These ligand-inducible nuclear functions are regulated by an array of phytochemical and synthetic compounds, such as 17 β-estradiol and tamoxifen (4-hydroxytamoxifen [4OHT]). The Chinaberry (Melia azedarach) leaves are known naturally for relieving internal and external diseases. Previous studies revealed the potency of Melia's ethanolic extract and ethyl acetate fractions as anticancer; furthermore, this study aimed to resolve possible ER-α antagonist's mechanism and safety from M. azedarach leaves ethyl acetate fraction contents. Melia's phytochemical content was analyzed with electrospray ionization liquid chromatography-mass spectrometry, while its ER-α antagonist's potency was investigated by in silico. The computational docking was used to 3ERT (a human ER-α-4OHT binding domain complex) with Autodock Vina and related programs. The results presented Energy binding (ΔG) of Melia's quercetin 3-O-(2'',6''-digalloyl)-β-D-galactopyranoside was similar to 4OHT, and lower than its agonist 17 β-estradiol. Furthermore, the toxicity prediction of these compounds were revealed safer than 4OHT. The Melia's leaves ethyl acetate fraction, therefore, is a potential pharmacological material for further studies.
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