In Silico Screening to Elucidate the Therapeutic Potentials of Asparagamine A

Objective: Asparagus racemosus, the source of Asparagamine A, has been known for its multifaceted therapeutic actions. But these actions have hardly been attributed to Asparagamine A, a polycyclic pyrrolizidine alkaloid. Methods: In the present study, a molecular docking of Asparagamine A with critical proteins associated with many diseases. Farnesyl Pyrophosphate Synthase (FPPS) in osteoporosis, Plasmepsin II in malaria, HIV1 proteases in AIDS, CmaA2 and PKnB in tuberculosis, Trypanothione Reductase (TR) in Trypanosomiasis and Leishmaniasis, Insulin Receptor (IR), Vascular Endothelial Growth Factor Receptors (VEGFR) and Peroxisome Proliferator Activated Receptors (PPAR) in cancer, are few of the proteins being targeted for their associated diseases. Lamarckian Genetic Algorithm was applied for molecular docking using Autodock4.2. The metabolite structures were retrieved from KNApSAcK-3D database. PreADMET server was used for Toxicity and ADME predictions. Results: Asparagamine A was found to exhibit good drug-likeness score, good ADME properties with no carcinogenicity and toxicity. Asparagamine A showed a higher affinity with the above mentioned proteins than standard commercially available drugs. Thus, the phytochemical Asparagamine A can be a potential therapeutic molecule. Conclusion: Asparagamine A gave a high affinity for crucial drug targets involved in many diseases, thus providing a clue for design of lead molecules with better specificity and affinity. Further, in vitro and in vitro studies needs to be carried out.