Unraveling the crystal structure, stability and drug likeness of 1,3,4-oxadiazole derivatives against Myelofibrosis: a combined experimental and computational investigation.

Herein, we report the synthesis and characterization of novel 1,3,4-oxadiazole derivatives, 2-methoxybenzyl 5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate () (), and methoxybenzyl 5-(3-chlorophenyl)-1,3,4-oxadiazole-2-carboxylate () obtained through desulfurative cyclization reaction. The compound was crystallized, and its crystal structure was elucidated using single-crystal X-ray diffraction technique. The Hirshfeld surface analysis was carried out to analyze, visualize and globally appreciate the weak interactions involved in crystal packing.

SARS-CoV-2 Mpro binding profile and drug-likeness of two novel thiazole derivatives: structural elucidation, DFT studies, ADME-T and molecular docking simulations.

Two novel thiazole derivatives, () and () have been synthesized, and their crystal structures determined by X-ray diffraction. To rationalize their structure, reactivity and druggability, we have performed a series of separate, but complementary studies. Hirshfeld surface and 2D-fingerprint plots were first scrutinized to qualitatively unveil all the intermolecular interactions that ensure their crystal packing.