Mohammad Mazharol Hoque, Mohammad A. Halim, Mohammed G. Sarwar, Md. Wahab Khan
This study reports a facial regio‐selective synthesis of 2‐alkyl‐ N ‐ethanoyl indoles from substituted‐ N ‐ethanoyl anilines employing palladium (II) chloride, which acts as a cyclization catalyst. The mechanistic trait of palladium‐based cyclization is also explored by employing density functional ...
Jakaria Shawon, Akib Mahmud Khan, Adhip Rahman, Mohammad Mazharol Hoque et al.
Molecular recognition has central role on the development of rational drug design. Binding affinity and interactions are two key components which aid to understand the molecular recognition in drug-receptor complex and crucial for structure-based drug design in medicinal chemistry. Herein, we report...
Md. Abu Saleh, Md. Solayman, Mohammad Mazharol Hoque, Mohammad A. K. Khan et al.
In this study, mitoxantrone and its halogenated derivatives have been designed by density functional theory (DFT) to explore their structural and thermodynamical properties. The performance of these drugs was also evaluated to inhibit DNA topoisomerase type IIα (TOP2A) by molecular docking calculati...
Nizam Uddin, Sinthyia Ahmed, Akib Mahmud Khan, Mohammad Mazharol Hoque et al.
Methotrexate is a widely used anti-metabolite in cancer chemotherapy. A series of halogenated drugs is designed from Methotrexate to assess their interactions with human dihydrofolate reductase. The aim of this study is to evaluate the performance of the modified drugs compared to the parent Methotr...
Adhip Rahman, Mohammad Mazharol Hoque, Mohammad A. K. Khan, Mohammed G. Sarwar et al.
Capecitabine, a fluoropyrimidine prodrug, has been a frequently chosen ligand for the last one and half decades to inhibit thymidylate synthase (TYMS) for treatment of colorectal cancer. TYMS is a key enzyme for de novo synthesis of deoxythymidine monophosphate and subsequent synthesis of DNA. Recen...
Mohammad Mazharol Hoque, Md. Sajib Hussen, Ajoy Kumer, Md. Wahab Khan
This study represents a theoretical investigation of the coupling reaction between isoindoline-1, 3-dione (phthalimide) and aroyl chloride. Firstly, density functional theory (DFT) was employed to explore the structural insights of the coupled product 5, 6-diaroyl isoiondoline-1, 3-dione. The disper...
Mohammad Mazharol Hoque, Mohammad A. Halim, Mohammad Mizanur Rahman, Mohammad Ismail Hossain et al.
Mohammad Mazharol Hoque, Ajoy Kumer, Md. Sajib Hussen, Wahab Khan
Background: The carcinogenic kinase PAK1 (p21-activated kinase 1) is associated with the progression of many disorders, including Alzheimer's disease, various cancers, type-2 diabetes and hypertension. Although few synthetic PAK1 inhibitors and herbal therapeutics, such as propolis and curcumin, are...
Mohammad Mazharol Hoque, Md. Abdul Bari, Md. Wahab Khan
Abstract This study represents an experimental and computational approach to investigate the rhodium‐catalyzed one‐pot synthesis of dihydrobenzofuran‐4‐one (DBF) and spiro[2.5]oct‐1‐ene (SOE) derivatives. Density functional theory (DFT) calculations were performed at B3LYP and M06‐2X level theory. F...