Analysis of Novel C-X-C Chemokine Receptor Type 4 (CXCR4) Inhibitors from Hexane Extract of Euclea crispa (Thunb.) Leaves by Chemical Fingerprint Identification and Molecular Docking Analysis

Objectives: To evaluate the potential inhibitors aginst CXCR4 from hexane extract of Euclea crispa (E. crispa) leaves. Methods: The natural compounds were identified and charecterized through GC-MS analysis. Molecular docking studies carried out to investigatethe inhibitory activity Angainst CXCR4. Absorption, Distribution, Metabolism, and Excretion (ADME) properties also were predicted to find pharmacokinetics and pharmacodynamics of compounds. Results: The molecular docking simulations revealed that, Benzoic acid 3-methyl-4-(1,3,3,3-tetrafluoro-2-methoxycarbonyl-propenylsulfanyl)- phenyl ester (SCHEMBL15979821), Hydrocortisone Acetate and Phenyl Glucuronide possess good inhibitory activites (Glide Score of -7.06, -6.97, -6.47 and Glide Energy of -43.22, -48.27 and -32.80 kcal/mol respectively) when compared with standard FDA approved drug and other compounds. All the screened compounds were within the acceptable and permissible limits of ADME properties. Conclusion: Thus, from this study it can be concluded that, these screened natural compounds from E. crispa leaves may serve as potential inhibitors for CXCR4 and they might lead to development of new therapeutic agents against cancer and its associated complications.