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Updated: Jun 12, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Exploring structural requirements of 1-N-substituted thiocarbamoyl-3-phenyl-2-pyrazolines as antiamoebic agents using
Nilanjan Adhikari1, Milan Kumar Maiti, Tarun Jha
1Natural Science Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, PO Box 17020, Jadavpur University, Kolkata 700 032, India.
Abstract:
Amoebiasis is a potentially lethal disease and causes 70,000 deaths per year. To find structural requirements for more active antiamoebic agents than metronidazole, comparative QSAR modelling was done on thirty 1-N-substituted thiocarbamoyl-3-phenyl-2-pyrazolines. The best model was obtained by using PLS technique with R(A)(2) and R(CV)(2) value of 88.50% and 82.90%, respectively. Amoebicidal activity may increase when Wang-Ford charges at atom numbers 6 and 12 have large positive values. Number of six-membered ring and sum of Kier-Hall electrotopological states may also increase amoebicidal activity when these have large positive values. Increasing value of rotatable bond fraction, approximate surface area and mean atomic polarizability scaled on carbon atom may be detrimental for antiamoebic activity. Decrease in values of electrostatic potential charges at atom numbers 1 and 12 may be conducive for activity. Electrophilic attacks may be favourable at these positions.
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