Title
Computational prioritization of small molecule inhibitors targeting the E6AP LxxLL motif
Authors
Jeffrey Yang* & Joseph Bay
Affiliation
Princeton International School of Mathematics and Science, 19 Lambert Drive, Princeton, NJ 08540, USA; *Corresponding author
Jeffrey Yang - E-mail: jeffrey.yang.jfy@gmail.com
Joseph Bay - E-mail: josephbay@alumni.stanford.edu
Article Type
Research Article
Date
Received August 1, 2026; Revised August 31, 2026; Accepted August 31, 2026, Published August 31, 2026
Abstract
Cervical cancer is primarily driven by infection from high-risk types of human papillomavirus that alter the p53 tumor suppressor regulation. Therefore, it is of interest to report the ranked small molecules from the ZINC15 data for predicted ADMET properties and molecular docking performance with the E6AP LxxLL motif. We show that (3S)-1-((S)-(6-benzamido-1H-indol-3-yl) carboxymethyl)piperidine-3-carboxylic acid is a prioritized drug candidate with an ADMET score of -1.409, an AutoDock Vina score of -9.4 kcal/mol, a FastDock score of -153.251 and an MD-based score of -491.669 for further consideration.
Keywords
Molecular docking, human papillomavirus (HPV), absorption, distribution, metabolism, excretion and toxicity (ADMET), AutoDock Vina, SCIGRESS, ADMET score, in silico, binding affinity, binding score
Citation
Yang & Bay, Bioinformation 22(8): 4793-4796 (2026)
Edited by
P Kangueane
ISSN
0973-2063
Publisher
License
This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.
