This paper presents a novel cheminformatics approach for the design and synthesis of hydroxyapatite/collagen nanocomposites, which have potential biomedical applications in tissue engineering, drug delivery, and orthopedic and dental implants. The nanocomposites are synthesized by the co-precipitation method with different ratios of hydroxyapatite and collagen. Their mechanical, biological, and degradation properties are analyzed using various experimental and computational techniques. Attenuated total reflection–Fourier-transform infrared spectroscopy, thermogravimetric analysis, and X-ray diffraction unveil the low crystallinity and nanoscale particle size of hydroxyapatite (22.62 nm) and hydroxyapatite/collagen composites (14.81 nm). These findings are substantiated by scanning electron microscopy with energy-dispersive X-ray spectroscopy, confirming the Ca/P ratio between 1.65 and 1.53 and attesting to the formation of non-stoichiometric apatites in all samples, further validated by molecular simulation. The antimicrobial activity of the nanocomposites is evaluated in vitro against several bacterial and fungal strains, demonstrating their medical potential. Additionally, in silico analyses are performed to predict the absorption, distribution, metabolism, and excretion properties and the bioavailability of the collagen samples. This study paves the way for the development of novel biomaterials using chemoinformatics tools and methods, facilitating the optimization of design and synthesis parameters, as well as the prediction of biological outcomes. Future research directions should encompass the investigation of in vivo biocompatibility and bioactivity of the nanocomposites, while exploring further applications and functionalities of these innovative materials.

This paper presents a novel cheminformatics approach for the design and synthesis of hydroxyapatite/collagen nanocomposites, which have potential biomedical applications in tissue engineering, drug delivery, orthopedic and dental implants. The nanocomposites are synthesized by the co-precipitation method with different ratios of hydroxyapatite and collagen, and their mechanical, biological, and degradation properties are analyzed using various experimental and computational techniques, such as attenuated total reflection Fourier-transform infrared spectroscopy, X-ray diffraction, thermogravimetric analysis, scanning electron microscopy with energy-dispersive X-ray spectroscopy, and molecular simulation. The antimicrobial activity of the nanocomposites is evaluated in vitro against several bacterial and fungal strains, demonstrating their medical potential. Additionally, in silico analyses are performed to predict the absorption, distribution, metabolism, and excretion properties and the bioavailability of the collagen samples. This work opens new avenues for the development of novel biomaterials using cheminformatics tools and methods, which can facilitate the optimization of the design and synthesis parameters, as well as the prediction of the biological outcomes. Future research directions include the investigation of the biocompatibility and bioactivity of the nanocomposites in vivo, as well as the exploration of other applications and functionalities of these nanocomposites.

Ziziphus lotus (L.) Lam (wild jujube) leaves are traditionally used in Moroccan medicine to treat hypertension. The present study evaluated the aqueous extract of Z. lotus leaves (ZLAqExt) for its vasorelaxant effects, mechanisms of action, acute toxicity, antioxidant potential, and phytochemical profile. In phenylephrine-precontracted rat aortic rings, the ZLAqExt induced concentration-dependent relaxation (Emax = 79.25 ± 2.77% at 10⁻¹ mg/mL). The mechanism of action was investigated using specific antagonists and blockers. Complete inhibition by endothelium denudation, and preincubation with L-NAME, hydroxocobalamin, ODQ, and thapsigargin confirmed endothelium-dependent nitric oxide (NO)/cyclic GMP (cGMP)/sarco/endoplasmic reticulum Ca²⁺-ATPase (SERCA) pathway involvement. A partial inhibition by BaCl₂, indomethacin, calmidazolium, and KCl indicated cyclooxygenase (COX), endothelium-derived hyperpolarizing factor (EDHF), and inward-rectifier potassium (K_ir) channel contributions. Acute oral toxicity did not show any mortality at 2 g/kg BW in mice. The extract displayed potent antioxidant activity (DPPH IC₅₀: 18.12 ± 1.49 µg/mL; β-carotene bleaching IC₅₀: 8.3 ± 0.014 µg/mL). UHPLC-ESI-MS identified rutin as the major compound, followed by 3′,5′-di-C-β-glucopyranosyl phloretin with high docking affinity for guanylate cyclase and SERCA pump. The presence of flavonoids in the ZLAqExt might have mediated its vasorelaxant effects, supporting its traditional use as an antihypertensive. Our results highlight that Z. lotus is a potential natural therapeutic agent against vascular dysfunction-related cardiovascular disorders.

Ziziphus lotus (L.) Lam (wild jujube) leaves are traditionally used in Moroccan medicine to treat hypertension. The present study evaluated the aqueous extract of Z. lotus leaves (ZLAqExt) for its vasorelaxant effects, mechanisms of action, acute toxicity, antioxidant potential, and phytochemical profile. In phenylephrine-precontracted rat aortic rings, the ZLAqExt induced concentration-dependent relaxation (Emax = 79.25 ± 2.77% at 10⁻¹ mg/mL). The mechanism of action was investigated using specific antagonists and blockers. Complete inhibition by endothelium denudation, and preincubation with L-NAME, hydroxocobalamin, ODQ, and thapsigargin confirmed endothelium-dependent nitric ox-ide (NO)/cyclic GMP (cGMP)/sarco/endoplasmic reticulum Ca²⁺-ATPase (SERCA) path-way involvement. A partial inhibition by BaCl₂, indomethacin, calmidazolium, and KCl indicated cyclooxygenase (COX), endothelium-derived hyperpolarizing factor (EDHF), and inward-rectifier potassium (Kir) channel contributions. Acute oral toxicity did not show any mortality at 2 g/kg BW in mice. The extract displayed potent antioxidant activity (DPPH IC₅₀: 18.12 ± 1.49 µg/mL; β-carotene bleaching IC₅₀: 8.3 ± 0.014 µg/mL). UHPLC-ESI-MS identified rutin as the major compound, followed by 3',5'-di-C-β-glucopyranosyl phloretin with high docking affinity for guanylate cyclase and SERCA pump. The presence of flavonoids in the ZLAqExt might have mediated its vaso-relaxant effects, supporting its traditional use as an antihypertensive. Our results high-light that Z. lotus is a potential natural therapeutic agent against vascular dysfunc-tion-related cardiovascular disorders.