Unravelling the Therapeutic Potential of Aloe vera Phytochemicals as Anti-inflammatory Agents Targeting TNF-α: An In-Silico Approach

Abstract Rheumatoid arthritis (RA), a debilitating autoimmune disorder, poses a significant global health burden with limited therapeutic options and associated adverse effects. This study pioneered the investigation of Aloe vera phytochemicals as potential anti-inflammatory agents by targeting the pivotal cytokine Tumor Necrosis Factor-alpha (TNF-α), a key mediator of inflammation in RA. Through an integrative in-silico approach, molecular docking analyses evaluated the binding affinities of 74 Aloe veracompounds against TNF-α. Notably, the top-ranking compounds mannan, folacin, and aloesin exhibited superior binding energies compared to approved anti-inflammatory drugs. Subsequent pharmacokinetic and toxicity assessments revealed aloesin as a promising lead-like compound, adhering to drug-likeness criteria with a favorable toxicity profile. These findings position aloesin as a pioneering candidate for further preclinical and clinical investigations, paving the way for the development of novel, safe, and effective anti-inflammatory therapies for RA based on natural products.