Insighting the optoelectronic, charge transfer and biological potential of benzo-thiadiazole and its derivatives

A. R. Chaudhry, Muhanad Alhujaily, S. Muhammad, Gamal A. A. Elbadri, Tareg M Belali, A. Al‐Sehemi
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Abstract

Abstract The current investigation applies the dual approach containing quantum chemical and molecular docking techniques to explore the potential of benzothiadiazole (BTz) and its derivatives as efficient electronic and bioactive materials. The charge transport, electronic and optical properties of BTz derivatives are explored by quantum chemical techniques. The density functional theory (DFT) and time dependent DFT (TD-DFT) at B3LYP/6-31G** level of theory utilized to optimize BTz and newly designed ligands at the ground and first excited states, respectively. The heteroatoms substitution effects on different properties of 4,7-bis(4-methylthiophene-2yl) benzo[c] [1,2,5]thiadiazole (BTz2T) as initial compound are studied at molecular level. Additionally, we also study the possible inhibition potential of COVID-19 from benzothiadiazole (BTz) containing derivatives by implementing the grid based molecular docking methods. All the newly designed ligands docked with the main protease (MPRO:PDB ID 6LU7) protein of COVID-19 through molecular docking methods. The studied compounds showed strong binding affinities with the binding site of MPRO ranging from −6.9 to −7.4 kcal/mol. Furthermore, the pharmacokinetic properties of the ligands are also studied. The analysis of these results indicates that the studied ligands might be promising drug candidates as well as suitable for photovoltaic applications.
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了解苯并噻二唑及其衍生物的光电、电荷转移和生物潜能
摘要本研究采用量子化学和分子对接的双重方法,探索苯并噻唑(BTz)及其衍生物作为高效电子和生物活性材料的潜力。利用量子化学技术研究了BTz衍生物的电荷输运、电子和光学性质。利用B3LYP/6-31G**水平的密度泛函理论(DFT)和时间依赖DFT (TD-DFT)分别对基态和一激发态的BTz和新设计的配体进行了优化。在分子水平上研究了杂原子取代对4,7-二(4-甲基噻吩-2基)苯并[c][1,2,5]噻二唑(BTz2T)不同性质的影响。此外,我们还通过基于网格的分子对接方法研究了含苯并噻二唑(BTz)衍生物对COVID-19的可能抑制潜力。所有新设计的配体均通过分子对接方法与COVID-19主要蛋白酶(MPRO:PDB ID 6LU7)蛋白对接。所研究的化合物与MPRO结合位点的结合亲和力在−6.9 ~−7.4 kcal/mol之间。此外,还研究了这些配体的药代动力学性质。这些结果的分析表明,所研究的配体可能是有希望的候选药物,也适合光伏应用。
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