The reduced density gradient (RDG) analysis has been employed to investigate hydrogen bonding, Van der Waals interactions and the steric effect in the rings.
The Hirshfeld surface and fingerprint analyses have been used to examine intermolecular interactions of the 6-chloro-2-oxindole compound. In this study, the optimized molecular geometry, natural bond orbital (NBO) analysis, non-linear optical (NLO) properties and vibrational frequencies of chlorine-containing oxindole (6-chloro-2-oxindole) in monomer and dimer forms have been investigated using DFT/B3LYP/6-311++G(d,p) method. Chlorine is found in azole group compounds used for fungal infections and is used in cancer chemotherapy drugs. Oxindoles and their derivatives have become an important compound on account of promising applications in medicine. The expedite and scalable synthesis (in 3 steps), using commercially available reagents and amenable reaction conditions, makes Cbz-protected dehydrodipeptide hydrogels, widely available at affordable cost to the research community. Drug release profiles and FRET studies of drug transport into small unilamellar vesicles (as biomembrane models) demonstrated that the Cbz-protected dehydropeptide hydrogels are effective nanocarriers for drug delivery. The Cbz-L-Met-Z-ΔPhe-OH and Cbz-L-Phe-Z-ΔPhe-OH hydrogelators were comprehensively evaluated regarding molecular aggregation and self-assembly, gelation, biocompatibility and as drug carriers for delivery of the natural compound curcumin and the clinically important antitumor drug doxorubicin. In this work a focused library of Cbz-protected dehydrodipeptides Cbz-L-Xaa-Z-ΔPhe-OH (Xaa= Met, Phe, Tyr, Ala, Gly) was synthesised and evaluated as minimalist hydrogels. Wider developments of self-assembled peptide-based hydrogels in biomedical research and clinical translation is hampered by limited commercial availability allied to prohibitive costs.
Self-assembled peptide-based hydrogels are promising materials for biomedical research owing to biocompatibility and similarity to the extracellular matrix, amenable synthesis and functionalization and structural tailoring of the rheological properties.
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