Exploration of Drug Science

Table 5. Compound-target binding affinities.

No.	Compound ID	Target	Classification	Docking score (kcal/mol)	MM-GBSA (kcal/mol)
1	443939^a	4jf4_A	Pharmacopoeial	–8.952	–30.93
	30323^a			–8.535	–33.96
	11082^a			–8.382	–14.17
2	443939^a	4s2j_A		–8.447	–46.79
2	30323^a	4s2j_A		–7.598	–64.57
3	EUB0000226b^b	4jf4_A	Molport	–8.603	–54.63
3	EUB0000226b^b	4jf4_A		–7.487	–59.35
4	EUB0000226b^b	4s2j_A		–6.468	–63.48
4	EUB0000226b^b	4s2j_A		–6.457	–61.82

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a: PubChem ID; b: EUbOPEN Compound ID. MM-GBSA: molecular mechanics-generalised Born surface area. 443939: doxorubicin hydrochloride; 30323: daunorubicin; 11082: 6-aminopenicillanic acid.

Supplementary materials

The supplementary tables for this article are available at: https://www.explorationpub.com/uploads/Article/file/1008140_sup_1.xlsx and https://www.explorationpub.com/uploads/Article/file/1008140_sup_2.xlsx. The supplementary movie for this article is available at: https://www.explorationpub.com/uploads/Article/file/1008140_sup_1.mp4.

Declarations

Author contributions

AOM: Conceptualization, Data curation, Formal analysis, Methodology, Resources, Investigation, Writing—original draft. AJA: Formal analysis, Methodology, Investigation, Writing—review & editing. MEA: Resources, Methodology, Investigation, Writing—review & editing. SOI: Visualization, Resources, Writing—review & editing. YOA: Software, Writing—review & editing. All authors read and approved the submitted version.

Conflicts of interest

Authors declare no conflict of interest.

Ethical approval

Not applicable.

Consent to participate

Not applicable.

Consent to publication

Not applicable.

Availability of data and materials

Data generated from this study are available from the corresponding author upon reasonable request.

Funding

This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors.

Copyright

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