Explication of Pharmacological Proficiency of Phytoconstituents from Adansonia digitata Bark: An In Vitro and In Silico Approaches.

Abstract

Compared to other drug discovery sources, traditional medicine has significantly contributed to developing innovative therapeutic molecules for preventive and curative medicine. The Baobab tree, also known as Adansonia digitata L., is significant in Africa due to its multitude of benefits and various parts that serve different purposes, providing economic support to rural communities. The analysis of a plant sample using Fourier transform infrared (FT-IR) spectroscopy detected multiple functional groups, such as carboxyl and aromatic groups. Additionally, gas chromatography-mass spectroscopy (GC-MS) was utilized to identify various compounds present in the sample, including tetrachloroethylene and octyl ester. The results of different assays, such as α-diphenyl-β-picrylhydrazyl (DPPH), superoxide, nitric oxide scavenging assays, and total antioxidant by thiobarbituric acid method (TBA) and ferric thiocyanate (FTC) method, demonstrated a substantial scavenging of free radicals and an effective antioxidant efficacy. The bark's antimicrobial activity was tested through agar diffusion, resulting in a range of zone of inhibition from 10.1 ± 0.36 mm to 20.85 ± 0.76 mm. The minimum inhibitory concentration (MIC) value was observed to be approximately 0.625 µg/mL. The biofilm inhibition percentage ranged from 9.89% to 57.92%, with the highest percentage being 57.92%. The GC-MS and FT-IR studies revealed phytocompounds, which were then analyzed for their potential therapeutic properties. Computational studies were conducted on the phytocompounds against Pseudomonas aeruginosa and C2 kinase (antioxidant). The study concluded that the Adansonia digitata bark extract and its phytocompound have potential therapeutic efficacy against the target proteins. The best docking scores were about -7.053 kcal/mol and -7.573 kcal/mol for Pseudomonas aeruginosa and C2 kinase (antioxidant), respectively. The interaction patterns with the crucial amino acid residues elucidate the inhibitory efficacy of the phytocompounds.