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Current sickle cell disease (SCD) therapies are limited and inefficient. The ethnomedicinal values of  Annona muricata  in the treatment of SCD, leading to this present research. Leaves and fruits of  Annona muricata  were processed using solvent extraction and partitioning; aqueous, chloroform and ethyl acetate fractions.  In vitro  (anti-oxidant and anti-sickling) , in silico , quantitative (amino acids) and kinetic simulation experiments were done. 15-acetyl guanacone, was used,  in silico  against 2,3-bisphosphoglycerate (2, 3-BPG) mutase and deoxyhaemoglobin. The ethyl acetate and chloroform fractions better NO ●  scavengers, iron-chelators and ferric reducing.  In vitro  unsickling ( UT 50) had ethyl acetate = 5 h and methanol = 7 h. Chloroform fraction had  EC 501.00 mg/mL ( EC 50= 546 mg/mL) to 10.00 mg/mL ( EC 50= 99 mg/mL).  EC 50and  IC 50of ethyl acetate fraction had steady-decrease. At higher concentration, chloroform fraction had higher  Bmax  (1.48 × 10 21  U/mL) and higher  Kd  (3.66 × 10 19  mg/mL), whereas, at a lower concentration, the ethyl acetate fraction demonstrated higher  Bmax  (7.23 × 10 12  U/mL) and lower  Kd  (2.12 × 10 11  mg/mL); The relative affinity ( BP ) of chloroform fraction increased progressively with concentration. The amino acid profile revealed rich concentrations glycine, valine, leucine, lysine, phenylalanine, histidine, arginine, and tryptophan. From the  in silico  experiments, 15-acetyl guanacone specifically targeted the A and B chains, with greater affinity for the beta subunit. This suggested that 15-acetyl guanacone might be able to prevent the polymerisation of deoxyHbSS, induce an allosteric conformational change that increases the oxygen affinity, and decrease the cellular 2, 3-BPG concentration. Communicated by Ramaswamy H. Sarma

journal of biomolecular structure and dynamics

Biochemical investigation of the upstream anti-sickling mechanisms of soursop ( Annona muricata ): 15-acetyl guanacone as an inhibitor of deoxyhaemoglobin polymerisation