Qsar And Synthesis Of Curcumin Analogues As Antibacterial
Journal Title: IOSR Journal of Dental and Medical Sciences (IOSR-JDMS) - Year 2018, Vol 17, Issue 8
Abstract
This study was aimed to analyze the Quantitative Structure-Activity Relationship (QSAR) of antibacterial activity between 37 curcumin analog compounds against S. aureus, B. subtilis and K. pneumoniae. The new compound wassynthesizedbased on QSAR studiesthen evaluate its antibacterial activity compound against S. aureus, B. subtilis and K. pneumoniae. Structure of curcumin analogues were geometry optimized.Variable selection used Systematic Search (SS) technique with Build QSAR application. Multiple Linear Regression Analysis (MLR) techniquewas used to select the descriptors and generate the equation. The compound result from QSAR was synthesized by aldol condensation reaction. TLC, melting point and GCMS were used to confirm the purity of compound. Antibacterial activity was determined using liquid dilution towards S. aureus, B. subtilis and K. pneumoniae. The antibacterial activity was showed as inhibitory concentration 50 (IC50). From the QSAR analysis, the best equation for S. aureus was inhibition zone = -205.0479 (± 73.1584) qC11 - 287.4352 (± 67.8597) qC12 - 17.2094 (± 5.2861) E Homo - 5.1675 (± 1.3691) log P + 1.1153 (± 0.3406) Polarizability - 183.1937 (± 57.5073). The best equation for B. subtilis was inhibition zone= + 83.4420 (± 41.8871) qC14 - 8.2071 (± 18.4883) qC16 - 0.4226 (± 0.1939) EHydr + 0.0007 (± 0.0009) E Binding + 0.0139 (± 0.0145) Hf + 19.6949 (± 7.3192). However the best equation for K. pneumoniae was inhibition zone= - 38.9096 (± 27.1149) qC18 + 63.6439 (± 56.9040) qC20 - 0.7478 (± 0.3882) E Hydr + 0.0550 (± 0.0290) Surface Area + 0.0132 (± 0.0093) Hf - 20.3836 (± 13.8032). A145 was synthesized based on QSAR studies. The inhibitory Concentration 50 (IC50) of A145 against S. aureus, K. pneumoniae and B. subtilis were 386.1 μg/mL; 360 μg /mL; and 441 μg/mL respectively. From the study we concluded that A145 had antibacterial activity against S. aureus, K. pneumoniae and B. subtilis. The best antibacterial activity of A145 was against K. pneumoniae.
Authors and Affiliations
Bambang Wijianto, Ritmaleni . , Hari Purnomo, Arief Nurrochmad
Keywords
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