Synthesis, Molecular Docking Studies and In Silico ADMET Screening of New Heterocycles Linked Thiazole Conjugates as Potent Anti-Hepatic Cancer Agents

Abstract

Thiazoles are important scaffolds in organic chemistry. Biosynthesis of thiazoles is considered to be an excellent target for the design of novel classes of therapeutic agents. In this study, a new series of 2-ethylidenehydrazono-5-arylazothiazoles 5a–d and 2-ethylidenehydrazono-5-arylazo- thiazolones 8a–d were synthesized via the cyclocondensation reaction of the appropriate hydrazonyl halides 4a–d and 7a–d with ethylidene thiosemicarbazide 3, respectively. Furthermore, the thiosemicarbazide derivative 3 was reacted with different bromoacetyl compounds 10–12 to afford the respective thiazole derivatives 13–15. Chemical composition of the novel derivatives was established on bases of their spectral data (FTIR, 1H-NMR, 13C-NMR and mass spectrometry) and microanalytical data. The newly synthesized derivatives were screened for their in vitro anti-hepatic cancer potency using an MTT assay. Moreover, an in silico technique was used to assess the interaction modes of the compounds with the active site of Rho6 protein. The docking studies of the target Rho6 with the newly synthesized fourteen compounds showed good docking scores with acceptable binding interactions. The presented results revealed that the newly synthesized compounds exhibited promising inhibition activity against hepatic cancer cell lines (HepG2).

Antibacterial Activities and Molecular Docking of Novel Sulfone Biscompound Containing Bioactive 1,2,3-Triazole Moiety

“…These results accord with the results of El Nahrawy et al [ 19 ]. In other words, to develop several pharmaceutical coatings expressing anti-HIV, antitumor, and antimicrobial actions, the 1,2,3-triazole dependent heterocycles are well manipulated [ 13 , 20 , 21 , 22 , 23 ].…”

Solvent-Free Synthesis, In Vitro and In Silico Studies of Novel Potential 1,3,4-Thiadiazole-Based Molecules against Microbial Pathogens

“…In addition, 3 exhibited three singlet signals at 8.36 and 9.65 ppm for CH-, OH and NH, respectively. Its 13 C-NMR spectrum The 1,3,4-thiadiazoles were also involved in diverse biological applications [12][13][14][15][16] mostly by virtue of the -N double bond and C-S-group. Thiadiazole moieties can act as two-electron donor systems and hydrogen-binding domains.…”

“…Many antibacterial and antiviral drugs were documented to append the 1,3,4-thiadiazole scaffold in their structures (Figure 1). The 1,3,4-thiadiazoles were also involved in diverse biological applications [12][13][14][15][16] mostly by virtue of the -N double bond and C-S-group. Thiadiazole moieties can act as two-electron donor systems and hydrogen-binding domains.…”

Investigation of Novel Mucorales Fungal Inhibitors: Synthesis, In‐Silico Study and Anti‐Fungal Potency of Novel Class of Coumarin‐6‐Sulfonamides‐Thiazole and Thiadiazole Hybrids

“…[18][19][20] Over the past few years, compounds containing thiazole and/or thiadiazole scaffold are attractive to medicinal chemistry due to their unique chemical properties and diversity of the biological activities. [20][21][22][23][24][25] Therefore, they have therapeutic effects against several diseases such as antimalarial, antimicrobial, antiproliferative agents and anti-inflammatory [26][27][28][29][30] besides their significant with various fungicidal activities . [31,32] In addition, many scientific reported have also demonstrated that the sulfonamide moiety itself possess interesting pharmacological activities and therapeutic functions.…”