A pilot study on the biological applications of indole alkaloids derived from Nagaland biodiversity

The north-eastern Indian state, Nagaland with its rich biodiversity, is well known for traditional, natural medicines. However, the scientific basis of the working principle(s) of such drugs are yet to be explored. Plant alkaloids, the nitrogen-containing organic molecules, are traditionally been used for various medicinal purposes from ages. There is a need for drug discovery from natural sources to create a broader drug portfolio for human use. And, Nagaland medicinal plant based bioactive molecules have huge potential for the same. As a pilot study, this work aims to study the in silico absorption, distribution, metabolism and excretion (ADME) properties, toxicity prediction and structural properties of the indole alkaloid molecules, Ajmalicine (AJM) and Serpentine (SER) and its docking interaction pattern with various forms of DNA. ADME analysis confirms that the alkaloids meet the criteria of a standard drug. The ProTox II prediction showed the probability of the toxicity profile of the input compounds. Density functional theory (DFT) revealed the HOMO-LUMO energy gap of the drug molecules along with the quantum chemical parameters from the optimized geometry of the ligands. Molecular docking (MD) analysis showed successful binding of the molecules into the groove region of the various forms of DNA structure for both the cases. The results of this theoretical pilot study provides information that will be helpful in the development of effective and modified drugs for medicinal and pharmaceutical purposes as well as in the planning of practical laboratory experiments.