The present study describes the synthesis and anticancer evaluation of certain substituted rac-(2S)-2-[(R)-[(4-substitutedphenyl){[4-(4-substitutedphenyl)-1,3-thiazol-2-yl]amino}methyl]cyclohexanone derivatives. The in vitro anti-cancer assay indicating substituted β-amino carbonyl derivatives 4g and 4r are particularly active in both tests (HCT116 and H1299). The 4f, 4o, and 4t are the least functioning; 4m and 4n are marginally active; 4b and 4c are more cytotoxic when the growth inhibition percent is compared with standard drugs Camptothecin (CPT.), Acyclovir (ACV), Cisplatin (CDDP.), Vinblastine (VBL) and Trichothecene (TCT.). Among them, 2-((4-p-tosylthiazol-2-ylamino)(4-hydroxyphenyl)methyl) cyclohexanone 4u exhibits selective cytotoxicities for IC₅₀ µg/mL against HCT116 and H1299, respectively. Simulation of virtually designed 21 compounds has been studied for active binding sites of Crystal Structure of the Cancer Genomic DNA Mutator APOBEC3B (PDB ID- 5CQD) enzyme using molecular modelling of protein-ligand interactions. The in-depth sequencing studies reveal that the involvement of APOBEC3B in cancer mutagenesis. For comparison, the binding behaviour of known standard drugs has also studied. The new SwissADME web utensil that gives free access to a pool of quick yet reliable analytical models is presented for physicochemical properties, pharmacokinetics, drug-likeness, and medicinal chemistry. Among them, in-house capable technique, for example, BOILED-Egg, iLOGP, and Bioavailability Radar, are readily available on the web.

中文翻译：

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噻唑基β-氨基羰基衍生物对HCT116和H1299结肠癌细胞系的体外抗癌活性；药代动力学，理化，药物特性和分子对接分析的研究

本研究描述了某些取代的rac-（2S）-2-[（R）-[（4-取代的苯基）{[4-（4-取代的苯基）-1,3-噻唑-2-基[氨基]甲基]环己酮衍生物。的体外抗癌测定指示取代的β氨基羰基衍生物4克和4R是在两个测试中（HCT116和H1299）特别活跃。在图4F中，1-40，和4吨是至少运作; 4m和4n处于活动状态；4b和4c与标准药物喜树碱（CPT。），阿昔洛韦（ACV），顺铂（CDDP。），长春碱（VBL）和天花粉体（TCT。）相比，它们具有更高的细胞毒性。其中，2-（（4-对甲苯基噻唑-2-基氨基）（4-羟苯基）甲基）环己酮4u对IC ₅₀表现出选择性的细胞毒性。分别针对HCT116和H1299的µg / mL。已经使用蛋白质-配体相互作用的分子模型研究了虚拟设计的21种化合物的模拟，以研究癌症基因组DNA突变体APOBEC3B（PDB ID-5CQD）酶的晶体结构的活性结合位点。深入的测序研究表明，APOBEC3B与癌症诱变有关。为了进行比较，还研究了已知标准药物的结合行为。针对物理化学性质，药代动力学，类药物和药物化学的新型SwissSwedm网络工具可免费访问一组快速而可靠的分析模型。其中，内部支持的技术（例如BOILED-Egg，iLOGP和生物利用度雷达）很容易在网上获得。