ADME properties predicted are presented MolWt in Da, predicted donorHB and accptHB values, QPlogPo/w, QPlogS, %HumOralAbs, PSA, SASA, rule of five violations
Name
MolWt (Da)
donorHB
accptHB
QPlogPo/w (mol dm–3)
QPlogS (mol dm–3)
%HumOralAbs
PSA
SASA
Rule of five
Category 1
NH-01
314.347
2
4
3.128
–4.586
90.947
66.24
577.217
0
NH-02
362.325
1
7.5
2.354
–4.065
64.041
110.28
631.441
0
Category 2
NH-06
497.567
2
8.5
4.221
–6.502
87.125
123.45
860.744
0
NH-07
467.933
2.8
11.2
1.636
–5.158
73.316
174.52
716.095
0
%HumOralAbs: percentage of human oral absorption; accptHB: hydrogen bond acceptors; ADME: absorption, distribution, metabolism, and excretion; donorHB: hydrogen bond donors; MolWt: molecular weight; PSA: polar surface area; QPlogPo/w: octanol/water partition coefficient; QPlogS: aqueous solubility; SASA: solvent accessible surface area
The authors acknowledge Amity University Uttar Pradesh, Noida for providing the facilities for the conduct of the present study. The authors also acknowledge ICMR-DHR (R.12013/21/2023-HR/ E-Office: 8206474). The funder had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.
The authors declare that they have no conflicts of interest.
Ethical approval
Not applicable.
Consent to participate
Not applicable.
Consent to publication
Not applicable.
Availability of data and materials
Protein structure was retrieved from the RCSB-PDB website (https://www.rcsb.org/structure/8exl), PDB DOI: https://doi.org/10.2210/pdb8EXL/pdb. Natural compounds were accessed and downloaded from COCONUT databases at https://coconut.naturalproducts.net/ and drugs from Pubchem repository http://pubchem.ncbi.nlm.nih.gov/. The data generated and analyzed for this study are included in the manuscript and the supplementary files. Additional data should be requested from the corresponding author which may be provided on reasonable request and with a signed data access agreement.
Funding
This work was financially supported by ICMR-DHR [(R.12013/21/2023-HR/ E-Office: 8206474)]. The funder had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.
Open Exploration maintains a neutral stance on jurisdictional claims in published institutional affiliations and maps. All opinions expressed in this article are the personal views of the author(s) and do not represent the stance of the editorial team or the publisher.
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