Unravelling the bio-molecular interaction of plant alkaloid Harmane with CT and HT DNA: A bioinformatics outlook

Harmane (HR), a bioactive phytochemical, derived from the plant, Peganum harmala, has shown many important pharmacological activities. It is one of the essential traditional medicinal herbs, effectively used in the treatment of various diseases from ancient times. On the other hand, DNA as a fundamental biomolecule has evolved great interest as a main molecular target for many small molecules of therapeutic importance. It is the key unit for interpreting the genetic information in an organism, its selective recognition of molecular targets and pathways imparts tremendous specificity of action. The preferences of binding to AT- or GC-rich base sequences of DNA leads to a significant role in target-based drug development. By understanding the mechanism of drug-DNA interaction, a huge pool of novel drug molecules can be designed and targeted. Hence, the interest is rapidly growing among researchers to elucidate the interaction between small molecules and DNA. A reliable prediction of drug-DNA binding at the atomic level by molecular docking methods provides the basis for the design of new drug compounds. Bioinformatics is one of the recent inventive methods which contribute towards drug discovery, rational drug design etc., successfully. To initiate any new medication or fix a biological target, a theoretical approach using bioinformatics can be very effective. Molecular modelling pinpointed the specific binding site and the non-covalent interactions in the association. However, the application of the widely-used molecular docking computational method for the virtual screening of chemical libraries on calf thymus (CT) and herring testis (HT) DNAs with HR is unexplored. In the current piece of work, an attempt was made to elucidate the binding mechanism HR with the natural polymeric DNAs, CT & HT via bioinformative/theoretical approach. Copyright (c) 2022 Elsevier Ltd. All rights reserved. Selection and peer-review under responsibility of the scientific committee of the International Conference on Emerging Trends in Nanomaterials Science & Technology.

Automated summary

This study attempts to elucidate the binding mechanism of Harmane (HR) with natural polymeric DNAs CT and HT using bioinformatic and theoretical methods, highlighting its important pharmacological activities and potential role in new drug compound design.