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Researchers identify the requirements in the chemical structure to develop better molecules in cancer

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Researchers from Dr. H.S. Gour University and Jadavapur University in India have found out structural requirements of some theophylline based molecules against the enzyme aldehyde dehydrogenase.

A total of nineteen different aldehyde dehydrogenases (ALDHs) have been identified in humans till now, that regulate a variety of physiological and toxicological functions. Aldehyde dehydrogenase 1A1 (ALDH1A1) is one of them, that is effectively taking part in tumour initiation and metastasis. Therefore, it is considered as a valuable target for anticancer drug discovery. There is no selective ALDH1A1 inhibitor commercially available in the market until now. So there is an urgent need to develop novel molecules which can selectively inhibit ALDH1A1 to fight against cancer.

Sk. Abdul Amin and Dr. Shovanlal Gayen from the Department of Pharmaceutical Sciences of Dr. Harisingh Gour University, Sagar, India and Nilanjan Adhikari and Prof. Tarun Jha of Jadavpur University, Kolkata, India describe how they employed different computer-aided drug design (CADD) strategies for some theophylline-based molecules that can selectively inhibit Aldehyde dehydrogenase 1A1. CADD is a very powerful strategy nowadays, both in the pharmaceutical industry and well as in Academia for the identification and designing process of chemical entities in the drug discovery process to reduce the cost, manpower and time. The team used different quantitative structure-activity relationships (QSARs) approaches (a well established tool in CADD), for example classical QSAR, hologram QSAR and Bayesian modeling as well as molecular docking to get the insights into the main physicochemical interaction for underlying the enzyme inhibition processes.

The team designed some new theophylline-based inhibitors that may possess better ALDH1A1 inhibitory activity based on the validated computational model. The new molecules are also predicted to be less toxic. The study will guide the researchers in this field to synthesize novel and highly potent ALDH1A1 inhibitors in future.

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Reference: Amin, S.K.A.; al., (2016). Insight into the Structural Requirements of Theophylline-Based Aldehyde Dehydrogenase lAl (ALDHlAl) Inhibitors Through Multi-QSAR Modeling and Molecular Docking Approaches, Curr. Drug Discov. Technol., DOI: 10.2174/1570163813666160429115628

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