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Preparation of ligands

LA Lubna Atta
AS Ali Raza Siddiqui
MM Mamona Mushtaq
SM Sajida Munsif
MN Mohammad Nur-e-Alam
AA Aftab Ahmed
ZU Zaheer Ul-Haq
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To explore the binding mechanisms, the data of the six antibiofilm inhibitors with identified activity was collected (Fig. 7). The 2D structures of the compounds were constructed via ChemBioDraw Ultra version 13.043. The structures were imported to MOE for structure preparation, concerning their ionization, tautomeric variations, and protonation states. default. The MMFF94X force field was implemented to obtain an energy-minimized conformation, keeping the dielectric constant and RMS gradient threshold of 1 and 0.1 kcal/mol/Å respectively44. The compounds after initial preparation underwent additional optimization discussed in the succeeding section.

Fig. 7

The 2D structural representation of heterocyclic scaffolds against Streptococcus mutans’s biofilm.

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