MOLECULAR DOCKING STUDY OF NEW-MANNICH BASES DERIVED FROM PYROLLIDINE -2, 5-DIONE AS ANTICONVULSANT AGENTSAbstract
To achieve initial conformation of the observed in-vivo antiepileptic activity by utilization of molecular target gamma-aminobutyric acid (GABA) with the help of software i.e., Molegro Virtual Docker ver. 6.0 molecular docking studies were performed. According to the docking studies it was found that the title compounds of series combine and bind precisely with 1OHY subunits of gamma-aminobutyric acid (GABA), which is accountable for antiepileptic activity. On the basis of the study, it was found that Compound C1, C3, C5, C11, C16, C17, C19, C23, and C24 showed good binding interaction. The results were produced on the basis of evaluation of three scoring functions i.e. mol dock score (-115.737, -102.781, -94.5148, -94.9588, -96.8756, -93.8359, -74.5031, -99.2451 and -89.0893), re-rank score (-72.9177, -81.2145, -59.4376, -81.2145, -59.1531, -80.1486, -63.2278, -61.2916 and -75.9803) and hydrogen bonding (-6.67928, -10.0939, -7.40405,-8.47986, -12.952, -8.39746, -5.77098, -13.9623 and -8.37248) which was very close to reference drug phenytoin which having Moldock score, re-rank score and hydrogen bonding score -76.1363, -60.0613 and -6.83431 respectively.