The ChemBioDraw Ultra 14.0 (www.cambridgesoft.com) was
utilized to draw the molecular structures of all the compounds.
These structures were then imported into Maestro implemented in
Schrödinger, further energy of the 3D structures was minimized
using Ligprep 3.3 module. The possible Lewis structure,
tautomers and ionization states (pH 7.0 ± 2.0) for each of these
compounds were generated and optimized with default settings
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crystal structure of mutant Pf-DHFR (PDB ID: 4DPD) and h-
DHFR (PDB ID: 1MVT) was extracted from protein data bank
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program QikProp v4.3, utilizes the method of Jorgensen to
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Authors are grateful to the University Grants Commission
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Chin. Chem. Lett. 2010, 21, 550-553; (b) Bhatt, J. D.; Chudasama,
C. J.; Patel, K. D. Arch. Der. Pharma. 2016, 349, 791-800.
[
UGC F. No. 34-301/2008 (SR)], New Delhi-India for the
financial support of this research work. We are thankful to
management (C.V.M) of V. P. & R. P. T. P. Science College,
Vallabh Vidyanagar for providing all the necessary research
facilities and encouragement. The support of Dr. Raghu R. and
the team Schrodinger (Bangalore) for Maestro-2015-1 is greatly
lauded. The authors would like to thank The Director, SICART,
Vallabh Vidyanagar for NMR, FTIR and HPLC analyses facility.
We are grateful to Oxygen Healthcare Research Pvt. Ltd.,
Ahmedabad for Mass analyses.
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