The study was designed to examine the influence of solvent concentration (ethanol/water 20-80% by volume), extraction time (15-240 min) and extraction technique on the extraction yield of phenolic compounds, flavonoids and antioxidant activity from Morus nigra L., Morus rubra L. and Morus alba L. fruits. The optimum conditions for the extraction of total phenols, flavonoids and monomeric anthocyanins by the maceration and ultrasonic extraction processes were: 213.6 min with 80% ethanol, and 182.1 min and 71.2% ethanol, respectively (black mulberry), and 216.5 min with 78.3% ethanol and 198.7 min and 70.6% ethanol, respectively (red mulberry). In case of white mulberry for the extraction of total phenols and flavonoids optimum extraction conditions (maceration and ultrasonic) were 232.7 min and 80% ethanol, and 187.2 min and 68.7% ethanol, respectively (white mulberry). Obviously, ultrasonic extraction was less time consuming, and it requires for all performed extractions solvent with less percentage of ethanol. ********* In press - Online First. Article has been peer reviewed, accepted for publication and published online without pagination. It will receive pagination when the issue will be ready for publishing as a complete number (Volume 47, Issue 3, 2019). The article is searchable and citable by Digital Object Identifier (DOI). DOI link will become active after the article will be included in the complete issue. *********

Commercially available cathinones are drugs of long-term abuse drugs whose pharmacology is fairly well understood. While their psychedelic effects are associated with 5-HT_2AR, the enclosed study summarizes efforts to shed light on the pharmacodynamic profiles, not yet known at the receptor level, using molecular docking and three-dimensional quantitative structure–activity relationship (3-D QSAR) studies. The bioactive conformations of cathinones were modeled by AutoDock Vina and were used to build structure-based (SB) 3-D QSAR models using the Open3DQSAR engine. Graphical inspection of the results led to the depiction of a 3-D structure analysis-activity relationship (SAR) scheme that could be used as a guideline for molecular determinants by which any untested cathinone molecule can be predicted as a potential 5-HT_2AR binder prior to experimental evaluation. The obtained models, which showed a good agreement with the chemical properties of co-crystallized 5-HT_2AR ligands, proved to be valuable for future virtual screening campaigns to recognize unused cathinones and similar compounds, such as 5-HT_2AR ligands, minimizing both time and financial resources for the characterization of their psychedelic effects.

Headspace sampling is a fast, simple and economical way to prepare plant samples for analysis by gas chromatography. For the first time, the composition of the head space volatiles (HSV) of six Salvia species (S. verticillata, S. glutinosa, S. nemorosa, S. aethiopis, S. amplexicaulis and S. officinalis) in the flowering stage and two (S. glutinosa and S. sclarea) in the fruiting stage from Southeastern Serbia was analysed using the GC-FID-MS technique after headspace sampling. The chemical composition of the highly volatile compounds of the analysed species varies considerably. Monoterpene hydrocarbons represented the dominant class of volatile compounds in all the Salvia species, except for S. sclarea and S. aethiopis. The content of sesquiterpenes was the highest in S. aethiopis (96.9%) and S. glutinosa in the flowering phase (29.5%), while in all the other samples that percentage was below 10%. Oxygenated monoterpenes were the most abundant in S. sclarea, where the main component was oxygenated monoterpene linalyl acetate (97.7%). The main component of S. verticillata was ?-phellandrene, and its content varied depending on the plant location and sampling time. The main component of S. glutinosa in the flowering phase was limonene (16.6%), and in the fruiting phase sabinene (87.1%). Headspace analysis of the volatile components of S. aethiopis was carried out for the first time and the most abundant detected components were sesquiterpenes: (E)- caryophyllene (36.8%), ?-copaene (33.4%) and ?-elemene (7.3%). The analysis of the principal components was performed to interpret the grouping patterns, as well as to analyse the similarities and differences between the samples in terms of the composition of the volatile components. The samples were grouped into three clusters. The first cluster consisted of samples of S. verticillata (S1, S4 and S5) from different locations, the second comprised samples of S. glutinosa (S3), S. aethiopis (S8), S. amplexicaulis (S9) and S. officinalis (S10), while samples of S. nemorosa (S7) made up the third cluster. The HS-GC-FID-MS technique can be successfully used for the qualitative and quantitative analysis of volatile compounds of different Salvia species. The obtained results are important for evaluating the possibility of using different types of sage.

Although many antibiotics are active against Gram-positive bacteria, fewer also show activity against Gram-negative bacteria. Here, we present a combination of in silico (electron ion-interaction potential, molecular docking, ADMET), NMR, and microbiological investigations of selected macrolides (14-membered, 15-membered, and 16-membered), aiming to discover the pattern of design for macrolides active against Gram-negative bacteria. Although the conformational studies of 14-membered and 15-membered macrolides are abundant in the literature, 16-membered macrolides, and their most prominent representative tylosin A, have received relatively little research attention. We therefore report the complete ¹H and ¹³C NMR assignment of tylosin A in deuterated chloroform, as well as its 3D solution structure determined through molecular modelling (conformational search) and 2D ROESY NMR. Additionally, due to the degradation of tylosin A in deuterated chloroform, other species were also detected in 1D and 2D NMR spectra. We additionally studied the anti-bacterial activity of tylosin A and B against selected Gram-positive and Gram-negative bacteria.