In silico bioprospection analysis is the process and application for the development of a novel natural product that can be achieved from utilizing digital information scattered all across web network in a systematic and scientifically validated manner. The present chapter provides the outcome of the analysis of web based classical data search, matrix linked data mining followed by fuzzy logic based optimization and validation using molecular docking analysis. Such analysis identified potent nutraceuticals with a physiological functional indicator of combined effects of progression of multi-drug resistant (MDR) Salmonella typhimurium (S. typhimurium) infections in pre-existing inflammatory disorder (RA). These indicators are useful for…show more content… 1) Fuzzy set membership analysis for decision matrix & optimization: The following mathematical relationship as mentioned below (Eqs. 2) was used to ascertain relative relevance within an identified set of herbals. μS=((S-Min S))/((Max S-Min S))(Eqs. 2) Molecular Docking: To validate the bioprospection model, docking simulations of predominant phytoconstituents against most relevant bioactivity parameter was carried out using Maestro 9.4, Schrodinger, USA Estimation of Physiological Function Indicator (HΔI)
Nutraceuticals were evaluated for their Physiological function indicators (HΔI) utilizing the following formula:
HΔI=E value (test)÷Evalue (control)
The average was also calculated by using HΔI value taken together for estimating the most efficient herbal compound.
4.2.1 Classical Bioprospection
Classical Bioprospection exhibited 100 herbals combining individual analysis of RA and S. typhimurium. The common plants based on clinical manifestation showed37 nutraceuticals common to both categories. This primary database is part of reviewing of literature thus, enlisted as probable nutraceuticals targeting pre-existing inflammatory disorder suffering from opportunistic infections (Table 2.4). The list of a plants rationale based selection of rheumatic and virulence factors targetingpathophysiologiyRA aggravated by the impact of MDR S. typhimuriumasshown in Table 4.1 and