Laboratory for Computational and Structural Biology, Jubilee Centre for Medical Research, Jubilee Mission Medical College and Research Institute, Thrissur, Kerala, India.
Department of Biotechnology and Microbiology, Dr. Janaki Ammal Campus, Kannur University, Thalassery, India.
J Biomol Struct Dyn. 2024 Apr;42(7):3563-3567. doi: 10.1080/07391102.2023.2214235. Epub 2023 May 17.
() is a saprophytic fungus and a pathogen affecting several important foods and crops, including maize. produces a toxic secondary metabolite called aflatoxin. Alpha-amylase (α-amylase), a hydrolytic enzyme produced by helps in the production of aflatoxin by hydrolysing the starch molecules in to simple sugars such as glucose and maltose. These simple sugars induce the production of aflatoxin. Inhibition of α-amylase has been proven as a potential way to reduce the production of aflatoxin. In the present study, we investigated the effect of selected carboxylic acid derivatives such as cinnamic acid (CA), 2, 4-dichlorophenoxyacetic acid (2,4-D), and 3-(4-hydroxyphenyl)-propionic acid (3,4-HPPA) on the fungal growth and for the α-amylase inhibitory activity. The binding potentials of these compounds with α-amylase have been confirmed by enzyme kinetics and isothermal titration calorimetry. Molecular docking and MD simulation studies were also performed to deduce the atomic level interaction between the protein and selected ligands. The results indicated that CA, 2,4-D and 3,4-HPPA can inhibit the fungal growth which could be partly due to the inhibition on fungal α-amylase activity.Communicated by Ramaswamy H. Sarma.
（）是一种腐生真菌，也是影响包括玉米在内的几种重要食品和作物的病原体。它会产生一种叫做黄曲霉毒素的有毒次生代谢物。产生的α-淀粉酶（α-amylase）是一种水解酶，可水解淀粉分子为葡萄糖和麦芽糖等简单糖，从而帮助黄曲霉毒素的生成。这些简单的糖会诱导黄曲霉毒素的产生。抑制α-淀粉酶已被证明是减少黄曲霉毒素产生的一种潜在方法。在本研究中，我们研究了几种羧酸衍生物，如肉桂酸（CA）、2,4-二氯苯氧基乙酸（2,4-D）和 3-（4-羟苯基）-丙酸（3,4-HPPA）对真菌生长和α-淀粉酶抑制活性的影响。通过酶动力学和等温热滴定法证实了这些化合物与α-淀粉酶的结合潜力。还进行了分子对接和 MD 模拟研究，以推导出蛋白质和选定配体之间的原子水平相互作用。结果表明，CA、2,4-D 和 3,4-HPPA 可以抑制真菌的生长，这可能部分是由于对真菌α-淀粉酶活性的抑制。通讯作者为 Ramaswamy H. Sarma。
