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Six structural motifs based on the initial (lead) structure of merbarone were designed, prepared, and tested against the glioblastoma LN-229 cell line.
Pharmacophoric features in the drug or lead structure are very essential for the pharmacological activity.
By repeating WB, MD, and QC recursively, we were able to obtain the optimum lead structure.
The selected compound 3b represents a potential lead structure for further development of anti-Alzheimer's agents.
N-0840, N6-cyclopentyl-9-methyladenine, another neutral antagonist, was used as a lead structure.
The potency of the weak initial lead structure was enhanced using library-based SAR methods.
Its precise ER-subtype specific activity presents a unique lead structure for further optimization.
No significant changes occurred in the lead structure when BaSO4 alone was added.
A total of 56 affinity ligands based on a first-generation lead structure were rationally designed through molecular modeling protocols.
De novo drug design has emerged as a valuable concept for the rapid identification of lead structure candidates.
All of these results indicated that compound 17 was considered to be a promising lead structure suitable for further optimization.
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