A One-Pot Multicomponent Catalytic Synthesis of New 1H-Pyrazole-1-Carbothioamide Derivatives with Molecular Docking Studies as COX-2 Inhibitors
Tamer K. Khatab, E. M. Kandil, Doaa Elsefy, Ahmed El‐Mekabaty, S, H, J =8 Hz, C Serhan, G Hassan, D Abdel Rahman, E Abdelmajeed, R Refaey, M Salem, Y Nissan, D Poetker, D Reh, R Day, G Graham, S Harirforoosh, W Asghar, F Jamali, P Rao, S Kabir, T Mohamed, C Rouzer, L Marnett, K Seibert, J Masferrer, M.-G Jose, B Lina, K Karrouchi, S Radi, Y Ramli, J Taoufik, Y Mabkhot, F Al-Aizari, M Ansar, T Thi, Y Thi, L Nguyen, N Vo, Q Ngo, Design, S Ali, S Awad, A Said, S Mahgoub, H Taha, N Ahmed, Design, M Assali, M Abualhasan, H Sawaftah, M Hawash, A Mousa, Synthesis, A Macarini, T Sobrinho, G Rizzi, R Corra, M Murahari, V Mahajan, S Neeladri, M Kumar, Y Mayur, M Faisal, A Saeed, S Hussain, P Dar, F Larik, M Nozari, A Addison, G Reeves, M Zeller, J Jasinski, M Kaur, J Gilbert, C Hamilton, J Popovitch, L Wolf, L Crist, N Bastida, M Kelada, J Walsh, R Devine, P Mcardle, J Stephens, M Piltan, M Zolfigol, F Afsharnadery, S Baghery, S Salehzadeh, F Maleki, S Maddila, S Rana, R Pagadala, S Kankala, S Maddila, S Jonnalagadda, T Khatab
Abstract
A simple and efficient catalytic synthesis of new 1H-pyrazole-1-carbothioamide derivatives through a one-pot reaction of hydrazine hydrate, arylidene malononitrile and isothiocyanates in the presence of HAp/ZnCl2 nano-flakes at 60-70°C has been described. The protocol's main advantages include high yields of products, a wide range of substrates, simple procedure, and short reaction time. Molecular docking studies of the designed compounds were accomplished as COX-2 inhibitors and showed that compounds 3d, 3e, 3h, and 3n give promising results compared with celecoxib as a reference drug.