NATURAL ALKALOIDS AS POTENTIAL ANTIMALARIAL DRUGS FROM BAUHINIA PURPUREA LEAVES -AN IN-SILICO APPROACHAbstract
Malaria is the most important parasitic disease in humans, with transmission occurring in over 100 countries with a population of three billion people. Protozoan parasites of the genus Plasmodium cause it. These parasites are transmitted from one person to another by the female anopheles mosquito. Medicinal plants possess many phytochemicals of great therapeutic value, and many effectively kill malaria parasites. These compounds working by variety of mechanisms and in most of the cases they exhibit their antimalarial potentiality by inhibiting many proteins involved in cell growth and division. Molecular docking is a computational approach which facilitates the finding of the best molecule from a group which may bind with the highest affinity with the intended target by providing a virtual biological system. This process works on the basis of specific algorithm and involves scoring function to rank the molecules that fit with the target. The present study has been designed to investigate the antimalarial potential of seven alkaloid compounds from the leaves of Bauhinia purpurea. Three standard antimalarial drugs have been selected and docked against antimalarial receptor protein 6KP2. The results are compared with the alkaloid compounds of Bauhinia purpurea. Among them Ombuin a chief molecule from Bauhinia purpurea alkaloids derived from leaves shows least binding energies with best docking score among all the chosen compounds and the value was found to be –8.16 Kcal/mol of binding pose energy against antimalarial receptor protein 6KP2 which is more than that of the standard drug. The results supports that Bauhinia purpurea leaves exhibits good antimalarial potential because of the presence of Ombuin like alkaloids. Further from ADMET properties of the Analogs is also showing the better result than available drug.
S. Suganya, M. Murugalakshmi *, J. Mari Selvi and P. R. Kavitha Rani
PG & Research, Department of Chemistry, The Standard Fireworks Rajaratnam College for Women (Autonomous), Institution Affiliated to Madurai Kamaraj University, Sivakasi, Tamil Nadu, India.
21 May 2022
11 July 2022
03 August 2022
01 February 2023