Imidazo [2, 1-b][1,3,4] Thiadiazoles as Murine Leukemia Cell Inhibitors: Quantitative Structure Activity Relationship (Qsar) Study| Chapter 3 | New Innovations in Chemistry and Biochemistry Vol.7

 On imidazo[2,1-b][1,3,4]thaidiazole compounds, a structure-activity relationship investigation was conducted. It reveals that substituting the –CHO group with Coumarin produces more active molecules than substituting the H, Br, or SCN group with an aryl group. The goal of this work is to create a quantitative structure activity relationship (QSAR) between the physicochemical attributes of the selected series and the inhibitory activity of murine leukaemia cells. The descriptors partition coefficient (PC), cluster count (ClsC), and primary moment of inertia about the X-axis were shown to have a high connection with Murine leukemic cell inhibitory action in this investigation (PMI-X). The squared correlation coefficient (r2), cross validated correlation coefficient (q2), and predictive correlation coefficient (pred r2) of the most significant model were determined to be 0.72, 0.56, and 0.72, respectively. The negative coefficient value for partition coefficient and primary moment of inertia indicates that a lower value results in improved inhibitory activity in murine leukaemia cells, whereas a higher value results in a decrease in activity. A positive Cluster count coefficient value suggests that a greater value corresponds to more biological activity, whereas a lower value corresponds to decreased activity. The active chemicals' toxicity and molecular characteristics were also calculated. It implies that –SCN derivatives are poisonous (5d, 5i). Toxicity was not found in compounds 2d, 3i, 4c, or 4i. Compound 2d had the highest Druglikeness (5.11) and Drug Score (0.76), while having a lower pIC50. Druglikeness and Drug Score for the most active molecule 4i were 4.34 and 0.67, respectively.

Author(s) Details:

Sanmati K. Jain,
Drug Discovery and Research Laboratory, Department of Pharmacy, Guru Ghasidas Vishwavidyalaya (A Central University), Bilaspur (C.G), 495009, India.

Vikash Kumar,
Drug Discovery and Research Laboratory, Department of Pharmacy, Guru Ghasidas Vishwavidyalaya (A Central University), Bilaspur (C.G), 495009, India.

Piyush Ghode,
Drug Discovery and Research Laboratory, Department of Pharmacy, Guru Ghasidas Vishwavidyalaya (A Central University), Bilaspur (C.G), 495009, India.

Ajay K. Gupta,
Drug Discovery and Research Laboratory, Department of Pharmacy, Guru Ghasidas Vishwavidyalaya (A Central University), Bilaspur (C.G), 495009, India.

Sanjay K. Lanjhiyana,
Drug Discovery and Research Laboratory, Department of Pharmacy, Guru Ghasidas Vishwavidyalaya (A Central University), Bilaspur (C.G), 495009, India.

B. G. V. S. Jagan,
Drug Discovery and Research Laboratory, Department of Pharmacy, Guru Ghasidas Vishwavidyalaya (A Central University), Bilaspur (C.G), 495009, India.

Please see the link here: https://stm.bookpi.org/NICB-V7/article/view/5919