Identification of Structurally Diverse Antimicrobials Through Sequential Application of Pharmacophore Modeling, Virtual Screening, Molecular Docking and In vitro Microbiological Assay
Ruchi Mishra, Sarvesh Paliwal*, Ankita Agarwal, Swapnil Sharma
Department of Pharmacy, Banasthali University, Tonk, Rajasthan 304022, India
*Corresponding author: Tel.: +91-1438-228341 E-mail:
Table S1: Series of Aminopteridine, dezapteridine and quinazoline analogues along with their P. carinii DHFR inhibitory biological values
Compounds Name / Side chain (ZAr) / P. crainii DHFRIC50 (µM)
12a / / 0.13
13a / / 0.22
12b / / 0.95
13b / / 0.44
12c / / 4.2
13c / / 0.29
12d / / 21.2
13d / / 0.17
12e / / 30
13e / / 0.53
12f / / 9.9
13f / / 0.34
12g / / 17.2
13g / / 0.56
12h / / 58.2
13h / / 0.15
12i / / 42.2
13i / / 0.068
12j / / 42.1
13j / / 0.36
12k / / 1.5
13k / / 0.11
13l / / 0.038
12m / / 15.8
13m / / 1
12n / / 6.2
13n / / 0.011
12o / / 3.9
13o / / 0.7
12p / / 0.96
13p / / 0.049
12q / / 7
13q / / 0.013
12r / / 21
13r / / 0.044
12s / / 0.68
13s / / 0.02
12t / / 97
13t / / 0.064
12u / / 11.1
13u / / 0.34
14a / / 0.03
14b / / 0.17
14c / / 0.068
14d / / 0.091
14e / / 0.35
14f / / 0.05
14g / / 0.051
14h / / 0.029
14i / / 0.125
14j / / 0.167
14k / / 0.093
14l / / 0.1
14m / / 0.15
15a / / 0.26
16a / / 0.21
15b / / 0.97
16b / / 0.6
16c / / 0.33
15c / / 2
16d / / 0.75