The development of biocompatible and biodegradable drug delivery systems remains a major challenge in cancer therapy, particularly for the localized and sustained release of poorly soluble, unstable, and highly toxic compounds. 7‐Ethyl‐10‐hydroxycamptothecin (SN‐38), the active metabolite of irinotecan, offers superior anticancer efficacy but suffers from the aforementioned drawbacks, limiting its clinical use. The use of its prodrug, irinotecan, improves its solubility and stability and is the treatment of choice for many types of malignancies, though its systemic administration in cancer patients leads to significant side effects due to off‐target exposure. Here, a bio‐inspired, implantable biopolymeric platform based on crosslinked chitosan for localized and sustained SN‐38 delivery is presented. Engineered using 3D printed molds into a gyroid architecture, the implants provide sustained SN‐38 release over 90 days in vitro with partial biodegradation in vitro. In vivo studies using HCT116 human colorectal cancer xenografts demonstrate significant tumor growth inhibition without evidence of systemic toxicity by under the conditions tested. This platform showcases a functional materials approach to overcome key limitations in conventional drug delivery technologies and supports the feasibility of localized chemotherapy delivery to solid tumors.
Small peptides are widely used as binders, modulators, and structural motifs, but their conformational flexibility complicates structure-based analysis and high-throughput screening. We present an open dataset of three-dimensional structures for the complete space of canonical amino-acid pentapeptides: 3,200,000 unique sequences with up to 10 conformers per sequence, for a total of 32,000,000 peptide conformers. Structures were generated directly from sequence using an automated workflow built on UCSF ChimeraX for model construction, Reduce for hydrogen placement, and RDKit for conformer generation and optimization. The dataset is distributed as compressed archives with an accompanying index that maps each sequence and conformer identifier to its coordinate record, enabling efficient download, subset selection, and programmatic access. Technical validation includes symmetry-aware inter-conformer RMSD analysis, Ramachandran quality assessment, and benchmarking against experimentally observed pentapeptide fragments from the Protein Data Bank. Although we focus here on pentapeptides to enable exhaustive sequence coverage, the publicly released workflow is solely based on open-source software and can be applied to other short peptides to generate comparable conformer libraries. This resource supports virtual screening with pre-generated peptide conformer ensembles, method benchmarking, and machine-learning applications in peptide design and protein engineering by removing the need for researchers to repeatedly generate large conformer ensembles from scratch.
Josep-Ramon Codina, E. Dikici, Sapna K. Deo et al.· Scientific Data· 0 citations
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