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eISSN: 2083-5906
ISSN: 1230-1485
ISSN: 1230-1485
ORIGINAL RESEARCH
Targeting the Conserved Binding Pocket
of Cadmium Transporters: Essential Oil-Derived
Small Molecules Show Promise in Mitigating
Cadmium Accumulation in Peppers
1
College of Agriculture, Guizhou University, Guiyang 550025, China
Submission date: 2026-05-16
Final revision date: 2026-08-07
Acceptance date: 2026-09-07
Online publication date: 2026-11-03
Corresponding author
KEYWORDS
TOPICS
ABSTRACT
This research focused on the theoretical reduction of cadmium (Cd) in the above-ground parts of
pepper plants. Utilising bioinformatics and transcriptome data, we identified 259 members of the heavy
metal transport protein family within pepper. We then selected CaHMA19, CaCAX11, and CaNRAMP8
as candidate genes that may influence Cd levels in pepper fruits, as indicated by RPKM/FPKM analysis
and genotype clustering. Following this, we employed molecular simulation techniques to screen
candidate small molecules with potential anti-heavy-metal activity. By conducting molecular docking
with AutoDock software and evaluating energy scores and affinities using Discovery Studio, we
identified three leading compounds, A, B, and C, and thoroughly examined their interactions with the
proteins CaHMA19, CaCAX11, and CaNRAMP8. The findings indicated that these compounds were
predicted to form interactions with the active sites of the target proteins, with compound A predicted to
have broad-spectrum binding potential and compound C predicted to preferentially bind to CaHMA19.
All findings in this study are derived from computational virtual screening and molecular docking
simulations and require further experimental validation.
CONFLICT OF INTEREST
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
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| eISSN: | 2083-5906 |
| ISSN: | 1230-1485 |
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