Binding energy component and binding free energy for ligands from MM-PBSA (all energy terms are in kJ mol−1; using bootstrap analysis)
System
Van der Waals energy
Electrostati energy
Polar solvation energy
Non-polar solvation energy
Binding free energy
H0L
–218.15 ± 1.79
–10.71 ± 0.61
72.34 ± 1.79
–21.10 ± 0.15
–177.72 ± 1.69
K-3-Rh
–199.62 ± 4.09
–37.49 ± 1.34
115.22 ± 3.08
–19.15 ± 0.27
–140.86 ± 2.54
Sitosterol
–219.42 ± 3.36
–2.51 ± 0.48
59.10 ± 1.91
–20.76 ± 0.29
–183.68 ± 3.01
Declarations
Author contributions
JI, HKSdZ, NY, and TCB: Conceptualization, Investigation, Writing—original draft. VYW: Validation, Writing—review & editing, Supervision. All authors read and approved the final version of the manuscript.
Conflicts of interest
The authors declare that there are no conflicts of interest.
Ethical approval
Not applicable.
Consent to participate
Not applicable.
Consent to publication
Not applicable.
Availability of data and materials
Data from the present manuscript will be made available upon reasonable request.
Funding
This research was funded by the Research for Oracle Program of University of Rajarata, Sri Lanka. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.
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