Facultatea de Chimie şi Tehnologie Chimică / Faculty of Chemistry and Chemical Technology

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    Molecular docking study of some active principles from Silybum marianum, Chelidonium majus, ginkgo biloba, gelsemium sempervirens, Artemisia annua, and taraxacum officinale [Articol]
    (2025) Cord, Daniel; Rîmbu, Mirela Claudia; Tănase, Cristiana; Tablet, Cristina; Duca, Gheorghe
    In this study, it was investigated by molecular docking, the interaction of fourteen natural compounds (artemisinin, bilobalide, bilobetin, chelerythrine, chelidonin, epicatechin, gelsemic acid, ginkgolide A, isosilybin, silicristin, silybin, taraxacin, taraxacoside, and taraxinic acid) from Silbum marianum, Chelidonium majus, Ginkgo biloba, Gelsemium sempervirens, Artemisia annua, and Taraxacum officinale with three cancer-related GPCRs: the apelin receptor, the β2-adrenoceptor, and the A2B adenosine receptor. QuickVina2 was used to determine the binding affinities and identify the nature of the strongest interactions. Several compounds (bilobetin, isosilybin, chelidonin, silicristin, and artemisinin) showed high binding affinities and interactions with key residues responsible for the receptor activity. These results highlight the potential of phytochemicals in modulating the activity of GPCRs and may form the basis for further experimental validation.
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    Synthesis of new bis-thiosemicarbazones based on 2,2’-[propane-1,3-diil-bis-(oxi)]dibenzaldehyde with biological potential [Articol]
    (CEP USM, 2024) Ciursin, Andrei; Rusnac, Roman; Gulea, Aurelian
    Cancer is the second most common cause of death. No known drug meets 100% the needs of the medical industry. For these reasons, many researchers are trying to synthesize new molecules with anti-cancer properties. A class of organic compounds called thiosemicarbazones exhibit a broad spectrum of useful biological activities including anticancer and antimicrobial. One of the possible mechanisms of the anticancer action of thiosemicarbazones is the inhibition of topoisomerase IIα. In this article the synthetic procedure of some novel bis-thiosemicarbazones is described. Their topoisomerase IIα inhibition potential was estimated by Molecular Docking method.
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    Synthesis, computational pharmacokinetics report, admet study and molecular docking of new thiosemicarbazones potential inhibitors of her2 - positive breast cancer [Articol]
    (CEP USM, 2024) Rusnac, Roman; Ciursin, Andrei; Gulea, Aurelian
    To maintain a high level of healthcare, humanity needs to develop new drugs. Thiosemicarbazones represent a very interesting class of substances from the point of view of their biological activities. Despite this, their use is very limited due to their toxicity. To solve this problem, it is possible to synthesize thiosemicarbazones based on natural substances. This can reduce their toxicity without loss of effectiveness. a number of computational methods can be used for the design and preliminary evaluation of thiosemicarbazones, which will help eliminate many unsuitable candidates. This will help reduce the cost and speed up the pace of development of new effective substances from this class. such methods include aDMeT calculations and molecular docking.
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    Synthesis, characterization, molecular docking studies and in vitro screening of new metal complexes with Schiff base as antimicrobial and antiproliferative agents [Articol]
    (2019) Paponțu, Elena; Proks, Maria; Șova, Sergiu; Lupașcu, Gina; Ilieș, Diana Carolina; Bărbuceanu, Ștefania Felicia; Socea, Laura Ileana; Badea, Mihaela; Păunescu, Virgil; Istrati, Dorin; Gulea, Aurelian; Drăgănescu, Doina; Dinu Pîrvu, Cristina Elena
    A series of Cu(II), Co(II), Pd(II), Pt(II), Zn(II), Cd(II) and Fe(III) complexes were designed and synthesized using Schiff base 1-phenyl-2,3-dimethyl-4-(N-3-formyl-6-methylchromone)-3-pyrazolin-5-one (HL). The new metal complexes were investigated using various physicochemical techniques including elemental and thermal analyses, molar electric conductivity and magnetic susceptibility measurements, as well as spectroscopic methods. Also, the crystal structures of ligand HL and the Pd(II) complex were determined using single-crystal X-ray diffraction analysis. For all compounds, the antimicrobial activity was studied against a series of standard strains: Staphylococcus aureus, Bacillus cereus, Enterococcus faecalis, Escherichia coli, Acinetobacter baumannii, Candida albicans, Candida krusei and Cryptococcus neoformans. The in vitro antiproliferative activity of the ligand and complexes was evaluated against ten cancer cell lines: MSC, A375, B16 4A5, HT-29, MCF-7, HEp-2, BxPC-3, RD, MDCK and L20B. At 10 μM concentration a significant cytotoxic effect of the Co(II), Pd(II) and Cd(II) complexes was observed against B16 4A5 murine melanoma cells. The Zn(II) complex is active against HEp-2, RD and MDCK cancer cell lines, where IC50 values vary between 1.0 and 77.6 and for BxPC-3 the activity index versus doxorubicin is 3.7 times higher.