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Design, Synthesis, and Molecular Docking Study of Novel Heterocycles Incorporating 1,3,4-Thiadiazole Moiety as Potential Antimicrobial and Anticancer Agents.


ABSTRACT: A new series of 5-(3,5-dinitrophenyl)-1,3,4-thiadiazole derivatives were prepared and evaluated for their in vitro antimicrobial, antitumor, and DHFR inhibition activity. Compounds 9, 10, 13, and 16 showed strong and broad-spectrum antimicrobial activity comparable to Amoxicillin and Fluconazole as positive antibiotic and antifungal controls, respectively. Compounds 6, 14, and 15 exhibited antitumor activity against four human cancer cell lines, CCRF-CEM leukemia, HCT-15 colon, PC-3 prostate, and UACC-257 melanoma cell lines using Doxorubicin as a reference drug. Compounds 10, 13, 14, and 15 proved to be the most active DHFR inhibitors with an IC50 range of 0.04 ± 0.82?1.00 ± 0.85 µM, in comparison with Methotrexate (IC50 = 0.14 ± 1.38 µM). The highly potent DHFR inhibitors shared a similar molecular docking mode and made a critical hydrogen bond and arene?arene interactions via Ser59 and Phe31 amino acid residues, respectively.

SUBMITTER: El-Naggar M 

PROVIDER: S-EPMC6471095 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature

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Design, Synthesis, and Molecular Docking Study of Novel Heterocycles Incorporating 1,3,4-Thiadiazole Moiety as Potential Antimicrobial and Anticancer Agents.

El-Naggar Mohamed M   Sallam Hanan A HA   Shaban Safaa S SS   Abdel-Wahab Salwa S SS   E Amr Abd El-Galil AE   Azab Mohammad E ME   Nossier Eman S ES   Al-Omar Mohamed A MA  

Molecules (Basel, Switzerland) 20190318 6


A new series of 5-(3,5-dinitrophenyl)-1,3,4-thiadiazole derivatives were prepared and evaluated for their in vitro antimicrobial, antitumor, and DHFR inhibition activity. Compounds <b>9</b>, <b>10</b>, <b>13</b>, and <b>16</b> showed strong and broad-spectrum antimicrobial activity comparable to Amoxicillin and Fluconazole as positive antibiotic and antifungal controls, respectively. Compounds <b>6</b>, <b>14</b>, and <b>15</b> exhibited antitumor activity against four human cancer cell lines, C  ...[more]

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