Biological Activities of Compounds from Lichens Dolichousnea longissima and Hypotrachyna cirrhata and Their Docking against Transcriptional Regulator and Kinase Mnk-2

The literature data and the results of our own investigations on the comparative study of the biological activity of isostructural organogermanium and organosilicon compounds have been summarized. It has been shown that the series of organogermanium and organosilicon compounds is more active than the carbon analogues, the majority of organogermanium compounds are less toxic than the sila analogues, the biological activity of the compounds under study appears to be similar but can dramatically differ in the degree of activity, and, moreover, in some particular cases sila and germa analogues exhibit the opposite biological effects.

An attempt was made to construct an adequate model of interrelation of radioprotective properties of biologically active chemical compounds with their electronic and information factors. Biological activity (radiation protective effects) of chemical compounds has been analyzed in relation to their electronic sign and the information function. Statistical comparison of qualitative indices has revealed that electronic and information signs the most informative characteristics of the molecules responsible for radiation protective action. Correlation equations are given for electronic and information dependent change in the antiradiation properties of the molecule. Quantitative estimates were made associating the protective efficiency of the chemical compounds under study with variations in the electronic parameters and dose of chemicals.

The main objective of this study was to evaluate the biological activity of a new compound (derived from aza-bicyclo-carboxylic acid) against heart failure caused by the ischemia- reperfusion phenomenon. In addition, to characterize de molecular mechanism involved in the effect exerted by aza-bicyclo-carboxylic acid against infarction area, some drugs such as prazosin, metoprolol, propanolol, tamoxifen, flutamide, finasteride, nifedipine, levosimedan, adenosine, rolofylline, isoproterenol and the compound ZM-241385 were used as pharmacological tools. The data found indicated that biological activity induced by compound 3 on infarction area only was similar at effect exerted by adenosine; however, the effect produced by compound 3 was blocked with of rolofylline. Other data showed that the biological activity of compound 3 decreases the cAMP levels in a time-dependent manner. In conclusion, the results indicate that compound 3 can produce a cardioprotective effect against myocardial ischemia-reperfusion injury translated as a decrease on infarction area; this phenomenon involves A1-adenosine receptor activation and, as a result may cause changes in cAMP levels.

Synthesis, characterization, and biological activities of novel organometallic compounds of rhenium(I) with 2-(2-benzylidenehydrazinyl) benzothiazole Schiff-base derivatives: Molecular docking, ADME, and DFT studies.

2,4,5-Tris(alkoxyaryl)imidazoline derivatives as potent scaffold for novel p53-MDM2 interaction inhibitors: Design, synthesis, and biological evaluation.

A structure-activity relationship study (SAR) was applied to correlate the biological activities of m-alkoxyphenol compounds on Chromobacterium violaceum respiration with chemical structure properties. The biological activities of these compounds on metabolism rates were obtained through microcalorimetry. The calculations to estimate several physicochemical properties were carried out at the semi-empirical AM1 and ab initio DFT levels using the CEP-31G basis set and were parameterized using the continuum-solvation model COSMO for solvent contribution. m-alkoxyphenols properties were evaluated by chemometric analyses to carry out a correlation between the physicochemical properties and their biological effects. These compound effects increase with lateral hydrocarbon chain length, volume, dipole moment, proton affinity, energies of HOMO and LUMO, partition coefficient and enthalpy of formation and decrease with solvent effects and ionization enthalpy.

The microcomputer OASIS system for predicting the biological activity of chemical compounds

Biologically active compounds (BAC) of plants are represented by various classes of organic compounds and are a prospective raw material for developing therapeutic and preventive remedies. There are more than 6,000 plant species on the territory of the Republic of Kazakhstan that might become a source of raw materials for development and production of new domestic original phyto-pharmaceuticals. Therefore, testing of biologically active compounds extracted from Kazakhstan’s wild-growing plants is a timely and promising task. It was determined that the roots of two wild plants of Kazakhstan flora - Salvia deserta and Vexibia alopecuroides contain biologically active compounds with high a) antibacterial and antifungicidal activities estimated by the IC50 index, b) anti-inflammatory activity estimated by the ability to inhibit production of nitric oxide, c) therapeutically significant antioxidant potential with respect to the ABTS.+ radical cations. Crude extracts of biologically active compounds from the roots of S. deserta and V. alopecuroides plants that have the above mentioned activities were obtained by maceration with methylene chloride, purified into individual compounds using flash and gas chromatography. It was determined that 9 individual compounds that revealed biological activity were isolated from Vexibia alopecuroides roots’ extract, which belongs to flavonoids, and 4 compounds were isolated from Salvia deserta roots’ extract, which belongs to diterpenoids. Individual compounds isolated from Salvia deserta and Vexibia alopecuroides roots’ extract showed antimicrobial activity against S. aureus, Methicillin-resistant S. aureus, P. aeruginosa, C. glabrata, C. krusei, C. albicans with an IC50 index within the range of < 0, 8 to 13.38 μg / ml. It allows to consider them as potential candidates for development of new-galenic phyto-pharmaceuticals. Key words: biologically active compounds, crude extracts, antimicrobial activity, Salvia deserta, Vexibia alopecuroides.

The aim of this study was to propose a QSAR modelling approach based on the combination of simple competitive learning (SCL) networks with radial basis function (RBF) neural networks for predicting the biological activity of chemical compounds. The proposed QSAR method consisted of two phases. In the first phase, an SCL network was applied to determine the centres of an RBF neural network. In the second phase, the RBF neural network was used to predict the biological activity of various phenols and Rho kinase (ROCK) inhibitors. The predictive ability of the proposed QSAR models was evaluated and compared with other QSAR models using external validation. The results of this study showed that the proposed QSAR modelling approach leads to better performances than other models in predicting the biological activity of chemical compounds. This indicated the efficiency of simple competitive learning networks in determining the centres of RBF neural networks.

The paper presents an application of Conformal Predictors to a chemoinformatics problem of predicting the biological activities of chemical compounds. The paper addresses some specific challenges in this domain: a large number of compounds (training examples), high-dimensionality of feature space, sparseness and a strong class imbalance. A variant of conformal predictors called Inductive Mondrian Conformal Predictor is applied to deal with these challenges. Results are presented for several non-conformity measures extracted from underlying algorithms and different kernels. A number of performance measures are used in order to demonstrate the flexibility of Inductive Mondrian Conformal Predictors in dealing with such a complex set of data. This approach allowed us to identify the most likely active compounds for a given biological target and present them in a ranking order.

Covering: 2012 to 2022Ten-membered lactones (TMLs) are an interesting and diverse group of natural polyketides that are abundant in fungi and, to a lesser extent, in bacteria, marine organisms, and insects. TMLs are known for their ability to exhibit a wide spectrum of biological activity, including phytotoxic, cytotoxic, antifungal, antibacterial, and others. However, the random discovery of these compounds by scientific groups with various interests worldwide has resulted in patchy information about their distribution among different organisms and their biological activity. Therefore, despite more than 60 years of research history, there is still no common understanding of the natural sources of TMLs, their structural type classification, and most characteristic biological activities. The controversial nomenclature, incorrect or erroneous structure elucidation, poor identification of producing organisms, and scattered information on the biological activity of compounds - all these factors have led to the problems with dereplication and the directed search for TMLs. This review consists of two parts: the first part (Section 2) covers 104 natural TMLs, published between 2012 and 2022 (after the publishing of the previous review), and the second part (Section 3) summarizes information about 214 TMLs described during 1964-2022 and as a result highlights the main problems and trends in the study of these intriguing natural products.

Modulating the nuclear receptor-cofactor interaction : characterization and inhibition

A series of 4-thiazolidinone derivatives was prepared including 2- (4-phenyl)-3-(4-hydroxyphenyl)thiazolidinone-4-one ( 1 ), 2-(4-bromophenyl)-3-(4-hydroxy phenyl) thiazolidinone-4-one ( 2 ), 2-(4-chlorophenyl)-3-(4-hydroxyphenyl) thiazolidinone-4-one ( 3 ), 2-(4-methylphenyl)-3-(4-hydroxyphenyl) thiazolidinone-4-one ( 4 ), 2-(4-metoxyphenyl)-3-(4-hydroxyphenyl) thiazolidinone-4-one ( 5 ), 2-(4-nitrophenyl)-3-(4-hydroxyphenyl) thiazolidinone-4-one ( 6 ), 2,3-bis(4-hydroxyphenyl) thiazolidinone-4-one ( 7 ) and 2-(4-ethyl phenyl)-3-(4-hydroxyphenyl) thiazolidinone-4-one ( 8 ). The chemical structures of prepared compounds have been characterized by Mass, IR, 1 H-NMR, and elemental analyses. The biological activity of these compounds as fungicides was tested against three commercially known fungicides ( C. albicans , patient isolate C. glabrata and C. krusei ). The biological activity of compound ( 6 ) was found to be comparable to that of the commercially available fungicides.

This study aimed to quantify the active biological compounds in Origanum vulgare subsp.glandulosum Desf. Analysis of the chemical composition essential oil from Tunisia was carried out using gas chromatography-mass spectral (GC-MS). The antioxidant capacities of essential oil and extracts were evaluated using free radical scavenging, ferric reducing antioxidant power assay and metal chelating effects. The antidiabetic activity was screened using α-amylase. The oil was dominated by carvacrol (61.20 to 74.03), p-cymene (5.89 to 12.60), and g-terpinene (1.13 to 6.88). 1,1-diphenyl-2-picrylhydrazyl (DPPH) and ferric reducing antioxidant power assay (FRAP) assays showed that leaves of O. vulgare have a potent antioxidant activities which was comparable to Trolox. The methanol extract have the highest ion chelating ability at around 76.98 mg equivalent ethylenediaminetetraacetic acid (EDTA)/g dry matter (DM). The amounts of chlorophylls A and B were higher than that of lycopene and β-carotene. Essential oils and extracts, screened for α-amylase inhibitory effect, showed a strong capacity to inhibit the degradation of starch by pancreatic and salivary α-amylase. Extracts and essential oils of O. vulgare showed substantial antioxidant activity, and detectible inhibitory effect on α-amylase activity, therefore it could be used as a natural preservative ingredient in food and/or pharmaceutical industries. Key words: Origanum vulgare subsp. glandulosum, essential oil, solvent extract, biological activities.

The biologically active compounds derived from different natural organisms such as animals, plants, and microorganisms like algae, fungi, bacteria and merine organisms. These natural compounds possess diverse biological activities like anthelmintic, antibacterial, antifungal, antimalarial, antiprotozoal, antituberculosis, and antiviral activities. These biological active compounds were acted by variety of molecular targets and thus may potentially contribute to several pharmacological classes. The synthesis of natural products and their analogues provides effect of structural modifications on the parent compounds which may be useful in the discovery of potential new drug molecules with different biological activities. Natural organisms have developed complex chemical defense systems by repelling or killing predators, such as insects, microorganisms, animals etc. These defense systems have the ability to produce large numbers of diverse compounds which can be used as new drugs. Thus, research on natural products for novel therapeutic agents with broad spectrum activities and will continue to provide important new drug molecules.