Research Paper Volume 14, Issue 21 pp 8595—8614

Figure 3. The identification of candidate drugs and validation of identified drugs. (A) Sankey plot showcasing the association of 8 natural products from CMap with their target subtype cells of single-cell RNA-seq dataset of 81,271 genes. The dot plot showed the gene ratio of each subtype cell targeted by natural products (p < 0.05); Natural products (B) Scoulerine; (C) Genistein) with the highest drug-likeness scores (Table 1) with docking patterns of target proteins (B) BACE1, (C) ESR1, respectively) according to the lowest binding affinities. The binding affinities (−8.9 kcal/mol and -10.2 kcal/mol, respectively) and binding residues are presented in the Figure. The binding affinity of less than −7 kcal/mol represents a strong binding between the bioactive product and the target protein. (D) The molecular dynamics results included RMSD of protein and small molecular and the interaction energy between the protein and small molecular.