Despite the availability of safe and efficient vaccines, hepatic diseases caused by Hepatitis B and C virus infection afflict about 250 million people and result in over 800,000 fatalities each year. Known antihepatitic drugs have substantial drawbacks and do not completely eradicate the virus from infected cells. Therefore, the need for investigating molecules with respect to curbing hepatitis becomes a necessity. Basic molecular electronic characteristics of 2-amino-4-phenylthiophene-3-carbonitrile and 2-amino-4-(-chlorophenyl) thiophene-3-carbonitrile, denoted as A1 and A2, were investigated employing Density Functional Theory (DFT) optimized at the M06-2x/6-311 + + G(d,p) level. The compounds were synthesized by condensing p-aminoacetophenone and malononitrile in toluene and analysed using Fourier Transform Infrared (FTIR) and Nuclear Magnetic Resonance (NMR) spectroscopic techniques. Molecular electronic properties including chemical reactivity/stability, natural bond orbital (NBO) analysis, and nonlinear optical properties were examined to elucidate its application. The experimental vibrational specificities were compared with theoretically computed wavenumbers based on normal modes of vibration. Interestingly the studied compounds were subjected for molecular docking assay against RNA-dependent RNA polymerase (NS5B) proteins of hepatitis B and C variant and compared with conventional drugs. Relative binding affinity score of above − 6.10 kcal/mol validated by favourable number of hydrogen bond were observed implying great inhibitory potency against hepatitis.

尽管有安全有效的疫苗，但由乙型和丙型肝炎病毒感染引起的肝病每年折磨着约 2.5 亿人，并导致超过 800,000 人死亡。已知的抗肝炎药物有很大的缺点并且不能从受感染的细胞中完全根除病毒。因此，研究抑制肝炎的分子成为必要。采用密度泛函理论 (DFT) 优化了 2-氨基-4-苯基噻吩-3-腈和 2-氨基-4-(-氯苯基)噻吩-3-腈的基本分子电子特性，分别表示为 A1 和 A2 M06-2x/6-311 + + G(d,p) 水平。通过在甲苯中缩合对氨基苯乙酮和丙二腈来合成化合物，并使用傅里叶变换红外 (FTIR) 和核磁共振 (NMR) 光谱技术进行分析。检查分子电子特性，包括化学反应性/稳定性、自然键轨道 (NBO) 分析和非线性光学特性，以阐明其应用。将实验振动特性与基于正常振动模式的理论计算波数进行比较。有趣的是，研究的化合物针对乙型肝炎和丙型肝炎变体的 RNA 依赖性 RNA 聚合酶 (NS5B) 蛋白进行了分子对接试验，并与常规药物进行了比较。相对结合亲和力得分高于 - 6。