Quantum and molecular modelling of abrocitinib as a potential disruptor of cell polarity in colorectal cancer.

Moderate IP indicates that ABR can also participate in donor interactions, while the fairly significant EA indicates that this molecule may also accept electrons, possibly leading to interactions with electron-rich residues within the PDZ domains.

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It indicates the ability of the molecule to donate or accept, which is highly significant for the molecular recognition and binding at the active or allosteric sites of target proteins 27 .

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