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Innovative Medicines & Omics Modeling Aurora-B kinase inhibitors

278.31 g/moL to 447.83 g/moL, ensuring zero violations The number of hydrogen bond donors and acceptors
of Lipinski’s rule. also plays a crucial role in drug permeability and solubility.
The hydrogen bond donor counts of Hesperadin (2),
VX680 (2), and ZM447439 (3) are within the acceptable
range. All of the lead compounds exhibited similar donor
counts, ranging between 1 and 3, further confirming their
compliance with drug-likeness criteria. For hydrogen
bond acceptors, the known inhibitors exhibit values of 8.5
– 10.2, with Hesperadin slightly exceeding the threshold;
in comparison, the lead compounds showed values of 4.25
– 8.45, all falling within the acceptable range. Lipophilicity
assessed through log P influences membrane permeability;
the known inhibitors exhibit values of 3.793 – 4.492, all
within the acceptable range (<5); the identified lead
compounds exhibited values of 1.554 – 3.148, suggesting
favorable lipophilicity while maintaining optimal solubility
and permeability.

Oral absorption is a key determinant of bioavailability
and an absorption percentage >80% is considered
ideal. ZM447439 shows complete absorption (100%),
while VX680 and Hesperadin exhibit 78.4% and 86.5%,
Figure 3. The virtual screening workflow. Through these screening respectively. Among the lead compounds, all exhibited
methods, five lead compounds were identified from the binding database high absorption percentages, with values of 84.4 – 100%,
and used for further analysis.
Abbreviations: HTVS: High throughput virtual screening; NCI: National indicating excellent oral bioavailability. Aqueous solubility
Cancer Institute; SP: Standard precision; XP: Extra precision. (S, mol/L) is another crucial parameter, with an optimal

Figure 4. The chemical structures of the known Aurora-B kinase inhibitors and the five lead compounds identified from NCI database as potent inhibitors
Abbreviation: NCI: National cancer institute.

Volume 2 Issue 2 (2025) 105 doi: 10.36922/imo.6547