In the present paper, new pyrimidine derivatives were designed, synthesized and analyzed in terms of their anticancer properties. The tested compounds evaluated vitro for antitumor activity. cytotoxic effect on normal human dermal fibroblasts (NHDF) was also determined. According to results, all exhibited inhibitory activity proliferation lines cancer cells (colon adenocarcinoma (LoVo), resistant colon (LoVo/DX), breast (MCF-7), lung (A549), cervical (HeLa), leukemic lymphoblasts (CCRF-CEM)...

Rhodococcus fascians BD8, isolated from Arctic soil, was found to produce biosurfactant when grown on n-hexadecane as the sole carbon source. The glycolipid product identified trehalose lipid with a molecular mass of 848 g mol-1. purified reduced surface tension water 72 34 mN m-1. critical micelle concentration 0.140 mg mL-1. To examine its potential for biomedical applications, antimicrobial and antiadhesive activity evaluated against several pathogenic microorganisms. Trehalose showed...

The microbial conversion of agro-industrial oil wastes into biosurfactants shows promise as a biomass refinery approach. In this study, Bacillus subtilis #309 was applied to produce surfactin using rapeseed and sunflower cakes, the most common processing side products in Europe. Studies chemical composition substrates were performed, determine feasibility cakes for production. Initially, screening proteolytic lipolytic activity performed establish capability B. substrate utilization hence...

In this research, a series of novel hybrid structures dimethylpyridine-1,2,4-triazole Schiff bases were designed, synthesized, and evaluated for their in vitro cytotoxic potency on several human gastrointestinal cancer cells (EPG, Caco-2, LoVo, LoVo/Dx, HT29) normal colonic epithelial (CCD 841 CoN). base 4h was the most potent compound against gastric EPG (CC50 = 12.10 ± 3.10 μM), being 9- 21-fold more than 5-FU cisplatin, respectively. Moreover, it not toxic to cells. Regarding cytotoxicity...

Numerous studies have confirmed the coexistence of oxidative stress and inflammatory processes. Long-term inflammation may significantly affect initiation neoplastic transformation process. Here, we describe synthesis a new series Mannich base-type hybrid compounds containing an arylpiperazine residue, 1,3,4-oxadiazole ring, pyridothiazine-1,1-dioxide core. The was carried out with hope that hybridization different pharmacophoric molecules would result in synergistic effect on their...

A set of nearly 100 crystallographic structures was analyzed using ab initio methods in order to verify the effect conformational variability Watson−Crick guanine−cytosine and adenine−thymine base pairs on intermolecular interaction energy its components. Furthermore, for representative structures, a potential scan structural parameters describing mutual orientation carried out. The results were obtained hybrid variational−perturbational decomposition scheme. electron correlation effects...

A comprehensive study of the interactions human serum albumin (HSA) and α-1-acid glycoprotein (AAG) with two isoquinoline alkaloids, i.e., allocryptopine (ACP) protopine (PP), was performed. The UV-Vis spectroscopy, molecular docking, competitive binding assays, circular dichroism (CD) spectroscopy were used for investigations. results showed that ACP PP form spontaneous stable complexes HSA AAG, displaying a stronger affinity towards both proteins. Molecular docking studies revealed...

The aim of this study was to obtain new, safe, and effective compounds with anticancer activity since cancer is still the leading cause mortality worldwide. rational design new based on introduction differentially substituted phenylpiperazines into 1,2-benzothiazine scaffold as a reference for structures recent topoisomerase II (Topo II) inhibitors such dexrazoxane XK-469. newly designed group derivatives synthesized tested healthy (MCF10A) (MCF7) cell lines, alone in combination doxorubicin...

Searching for new anticancer drugs is a significant challenge the medical community due to current limitations of existing treatments. The primary objective this study was design and optimize multi-targeted drug candidates based on quinoline scaffold. In paper, we adopt various in silico techniques, including molecular docking, dynamics simulations, ADMET property modeling, predict binding affinity interactions 7-ethyl-10-hydroxycamptothecin derivatives with multiple biological targets....

Human immunodeficiency virus type 1 protease (HIV-1 PR) is one of the main targets toward AIDS therapy. We have selected potent drug darunavir and a weak inhibitor (fullerene analog) as HIV-1 PR substrates to compare protease's conformational features upon binding. Molecular dynamics (MD), molecular mechanics Poisson-Boltzmann surface area (MM-PBSA), quantum-mechanical (QM) calculations indicated importance stability flaps effective binding: may induce flexibility flaps, which convert...

Studies on the specific and nonspecific interactions of biosurfactants with proteins are broadly relevant given potential applications biosurfactant/protein systems in pharmaceutics cosmetics. The aim this study was to evaluate divalent counterions biomolecular anionic biosurfactant surfactin-C15 through molecular modeling, surface tension dynamic light scattering (DLS), a focus its effects biotherapeutic formulations. conformational analysis based semi-empirical approach revealed that Cu2+...

In the present study, we characterize biological activity of a newly designed and synthesized series 15 compounds 2-[2-hydroxy-3-(4-substituted-1-piperazinyl)propyl] derivatives pyrrolo[3,4-c]pyrrole 3a-3o. The were obtained with good yields scaffold 2a-2c secondary amines in C2H5OH. chemical structures characterized by 1H-NMR, 13C-NMR, FT-IR, MS. All new investigated for their potencies to inhibit three enzymes, i.e., COX-1, COX-2, LOX, colorimetric inhibitor screening assay. order analyze...

Twenty hydrogen-bonded complexes composed of nucleic acid base and amino side chain have been analyzed using ab initio quantum chemistry methods with the aim gaining insights into nature molecular interactions in these systems. The intermolecular interaction energies were estimated second-order Møller-Plesset perturbation theory coupled clusters approach single double excitations, while their components determined by means a hybrid variational-perturbational decomposition scheme....

Since long-term use of classic NSAIDs can cause severe side effects related mainly to the gastroduodenal tract, discovery novel cyclooxygenase inhibitors with a safe gastric profile still remains crucial challenge. Based on most recent literature data and previous own studies, we decided modify structure already reported 1,3,4-oxadiazole based derivatives pyrrolo[3,4-d]pyridazinone in order obtain effective COX inhibitors. Herein present synthesis, biological evaluation molecular docking...

The stacking interactions of two guanine molecules were analyzed in detail at the DF-MP2/aug-cc-pVDZ level theory for conformations appearing B-DNA. dependence intermolecular interaction energies on pairs step parameters (shift, slide, rise, tilt, roll and twist) was determined. values these chosen to cover whole range variability crystallographic data. scanning procedure performed by subsequent changes variables with fixed remaining base-pair base-step BDNA parameters. Additionally, hybrid...