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Tuberculosis (TB) has become a serious global public health problem. There are very few new chemical entities being developed to manage this health concern. Hence, there is a need for developing new antitubercular drugs. Naturally occurring phytol is endowed with different types of biological applications. So the aim was to investigate in silico pharmacological and toxicological profile of Phytol using the mixed computational-based model. Physico-chemical parameters governing the bioactivity and antitubercular pharmacophore sites of Phytol were predicted. A molecular docking study was carried out to provide information about interactions of phytol in the binding site of the target proteins. In silico results indicated that Phytol has medium oral bioavailability, impermeable to the skin and blood-brain barrier, and is non-toxic. Phytol secured a low probability of binding with endocrine receptors. Phytol has some positive correlations among the molinspiration bioactivity score and docking score. The LD50 cut-off range would be 2000-5000 mg/kg body weight. Phytol has a less binding affinity with many antitargets and a good binding affinity with antitubercular target proteins. Hence, it may be a safe and efficacious antitubercular lead. Preclinical in vivo studies may suffice the in silico predictions and hence warranted.

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