Mining bioactive components in agricultural crop and food production residue for sustainable solutions: In silico screening for skin anti-ageing properties

Possible sustainable resources of beneficial compounds for various applications are agricultural crop and food production residues (ACFPR), which are supported by considerable efforts to characterize their compositions and biological activities. This knowledge can be utilized for the rational selection of agricultural crop residue extracts and their components and possible use in the development of value-added products, such as anti-ageing cosmetics. The appearance of wrinkles, pigmentation, and a reduction in skin elasticity are typical signs of ageing skin that are often alleviated by natural product-based preparations. Here, we use in silico approaches to identify natural compounds from agricultural crop and food production residues with the potential to alleviate symptoms of or reverse the skin ageing process. Target predictions combined with extensive database and literature searches were utilized to identify compounds present in ACR and proteins linked to skin ageing. The binding affinity of natural products to selected proteins using molecular docking and the respective intermolecular interaction analyses are predicted to provide an indicative measure of the compounds' potential for skin anti-ageing activity. A number of natural compounds with the potential to interact with protein targets such as collagenase, elastase, and hyaluronidase were identified. In addition to in silico findings, cytotoxicity assays were conducted using rose hip seed extracts against Hs294T (human metastatic melanoma, ATCC HTB-140) and MRC-5 (normal fetal lung fibroblasts, ATCC CCL 171), demonstrating selective cytotoxicity. ELISA assays revealed that rose hip seed extracts induced a significant increase in SIRT1 levels (160% of control) and a reduction in TGF-β levels (80% of control). These experimental results support the potential of agricultural crop residue extracts in modulating key proteins involved in skin ageing, reinforcing their viability as ingredients in anti-ageing cosmetic formulations. An analysis of the molecular relationships and pathways that organic substances from sustainable sources can affect offers the potential for developing formulations for skin rejuvenation with possible synergistic effects by utilizing the rational design of innovative skincare products and laying the framework for more effective screening of anti-ageing compounds for different applications.