Khanal Pukar, Duyu Taaza, Patil B M, Dey Yadu Nandan, Pasha Ismail, Kavalapure Rohini S, Chand Sharad, Gurav Shailendra
Department of Pharmacology and Toxicology, KLE College of Pharmacy Belagavi, KLE Academy of Higher Education and Research (KAHER), Belagavi, 590010 India.
School of Pharmaceutical Technology, Adamas University, Kolkata, India.
3 Biotech. 2021 Mar;11(3):119. doi: 10.1007/s13205-021-02664-4. Epub 2021 Feb 8.
The majority of the bioactives under investigation were predicted to target TNF receptor-associated factor 5 in the Janus kinase/signal transducers and activators of the transcription pathway. Similarly, druglikeness prediction identified vitexilactone to possess the highest druglikeness score, i.e., 0.88. Furthermore, proteins targeted in the Janus kinase/signal transducers and activators of transcription pathway were also predicted to regulate multiple pathways, i.e., ErbB, AGE-RAGE, NF-kappa B, Measles, insulin, mTOR, chemokine, Ras, and pathways associated with infectious and non-infectious pathogenesis, where the immune system is compromised. Similarly, the docking study identified sesaminol 2-O-β-D-gentiobioside to possess the highest binding affinity with 3CL, PL, and spike proteins. Furthermore, phylogeny comparison identified the common protein domains with other stains of microbes like murine hepatitis virus strain A59, avian infectious bronchitis virus, and porcine epidemic diarrhea virus CV777.
大多数正在研究的生物活性物质预计会作用于Janus激酶/信号转导子和转录激活子途径中的肿瘤坏死因子受体相关因子5。同样,类药性质预测表明葡萄内酯具有最高的类药性质评分,即0.88。此外,Janus激酶/信号转导子和转录激活子途径中靶向的蛋白质也预计会调节多种途径,即表皮生长因子受体(ErbB)、晚期糖基化终末产物受体(AGE-RAGE)、核因子κB(NF-κB)、麻疹、胰岛素、哺乳动物雷帕霉素靶蛋白(mTOR)、趋化因子、Ras以及与免疫系统受损的感染性和非感染性发病机制相关的途径。同样,对接研究表明芝麻素2-O-β-D-龙胆二糖苷与3CL、PL和刺突蛋白具有最高的结合亲和力。此外,系统发育比较确定了与其他微生物毒株(如鼠肝炎病毒A59株、禽传染性支气管炎病毒和猪流行性腹泻病毒CV777)的共同蛋白结构域。