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کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: Iranian Journal of Basic Medical Sciences
- نوع مقاله: Journal Article
- کلمات کلیدی: Antibacterial,Cytotoxic,quinazolinone,Benzofuran,Imidazolium salt,QM/MM Docking
- چکیده:
- چکیده انگلیسی: Objective(s): Hybridization of bioactive natural and synthetic compounds is one of the most promising novel approaches for the design of hit and lead compounds with new molecular structures. In this investigation, a series of novel hybrid structures bearing quinazolinone, benzofuran and imidazolium moieties were designed and synthesized.
Materials and Methods:Novel hybrid compounds were prepared and their structures were characterized by spectral and analytical data. In order to evaluate the biological activities, the synthesized hybrid compounds were studied for in vitro antibacterial activity against three Gram positive bacteria (Staphylococcus aureu, Bacillus subtilis, Listeria monocitogenes) and three Gram-negative bacteria (Escherichia coli, Pseudomonas aeruginosa, Salmonella entritidis) and also, Candida albicans as one yeast-like fungi strain. Cytotoxic activities of the synthesized compounds were also evaluated by the MTT assay in the human breast cancer cell line (MCF-7) and finally docking studies of cytotoxic derivatives were performed on aromatase enzyme.
Results:The results of antimicrobial activity showed that compound 14e, with two halogen atoms on quinazolinone and benzofuran was the most active against all the tested strains of microorganisms with the MIC value 16-128 µg/ml. Some of the tested compounds showed good cytotoxicity on MCF-7, and compound 14c with IC50=0.59 micromolar (μM) was found to be the most cytotoxic compound among the studied hybrid derivatives. The docking analysis showed acceptable binding interactions for these compounds.
Conclusion: Based on the obtained results, the hybrid derivatives of quinazolinone, benzofuran and imidazolium could be regarded as efficient candidates for further molecular developments of anticancer and antimicrobial agents.- انتشار مقاله: 09-06-1396
- نویسندگان: Parvin Asadi,Ghadamali Khodarahmi,Ali Jahanian-Najafabadi,Lotfollah Saghaie,Farshid Hassanzadeh
- مشاهده
- جایگاه : پژوهشی
- مجله: International Journal of Nano Dimension
- نوع مقاله: Journal Article
- کلمات کلیدی: Density functional theory,Tautomer,Pyridinone,Quadrupole coupling constant
- چکیده:
- چکیده انگلیسی: Density functional theory (DFT) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1H)–one (MPO), as a representative of pyridinone derivatives, at the fullerene (C60) surfaces. Optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (CQ) have been evaluated to investigate the structural and electronic properties of the models. The structural configurations of tautomers show different relaxations at the C60 surface yielding different magnitudes of total and binding energies. Moreover, deformation of each tautomer due to relaxation at the C60 surface with respect to the initial singular structure has been examined. Complimentary parameters of energy gaps and dipole moments exhibit the effects of relaxations at the C60 surface for the MPO counterparts. Atomic scale CQ properties also indicate that the electronic properties of atoms show significant changes for tautomers and hybrid systems. As a final note, the tautomeric structures in singular and hybrid forms exhibit different electronic properties because of effects of interactions with C60, especially for the interaction regions.
- انتشار مقاله: 24-09-1395
- نویسندگان: Elahe Naderi,Mahmoud Mirzaei,Lotfollah Saghaie,Ghadamali Khodarahmi,Oguz Gulseren
- مشاهده
- جایگاه : پژوهشی
- مجله: Asian Journal of Green Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: Molecular docking,propylthiouracil,Tautomer,Lactoperoxidase,quantum computation
- چکیده:
- چکیده انگلیسی: Lactoperoxidase (LPO) enzyme inhibition by tautomeric propylthiouracil (PTU) structures have been investigated in this work based on the in silico methodologies. Six possible PTU structures have been optimized to obtain their energy-minimized structures based on quantum mechanics computations. Afterwards, their interactions with LPO enzyme have been evaluated based on molecular docking simulations. The results indicated that the structural changes of PTU analogues could perturbate the interaction properties, in which it could be seen by either the magnitudes of binding energies or the types of interacting amino acids. In this work, the original thio-keto structure of PTU showed better interaction properties with LPO enzyme; however, the properties for other PTU derivatives have been deviated from this reference model. It is known that the tautomerism is common for biological structures; therefore, exploring their arisen effects on the structural properties and activities could reveal insightful information for judging their potency and efficacy.
- انتشار مقاله: 25-10-1397
- نویسندگان: Mehdi Soleimani,Mahmoud Mirzaei,Mohammad R. Mofid,Ghadamali Khodarahmi,S. Farid Rahimpour
- مشاهده