In humans, transthyretin (hTTR) is a plasma protein act as a transporter of thyroxine (T4) in the blood. Polychlorinated biphenyls (PCBs) are used in coolants, transformers, plasticizers, and pesticide extenders, etc. due to their physical properties, chemical stability, and dielectric properties. Cytochrome P450 can oxidize the PCBs into hydroxylated PCBs (OHPCBs) which can further interact with hTTR results in hepatoxicity, loss of metabolic rate, memory problems, and neurotoxicity. Molecular docking results show that OHPCBs bind at the active site of hTTR with a more binding affinity as compared to T4. Further, molecular dynamics simulation has been done to confirm the stability of hTTR-OHPCBs complexes. Several analysis parameters like RMSD, RMSF, Rg, SASA, hydrogen bonds numbers, PCA, and FEL revealed that binding of OHPCBs with hTTR results in the formation of stable hTTR-OHPCBs complexes. Individual residues decomposition analysis confirms that Lys15, Leu17, Ala108, Ala109, Leu110, Ser117, and Thr119 of hTTR plays a major role in the binding of OHPCBs to form the lower energy hTTR-OHPCBs complexes. Molecular docking and simulations results emphasize that OHPCBs can efficiently bind at the active site of hTTR, which further leads to inhibition of transportation of T4 in human blood.

在人类中，运甲状腺素蛋白（hTTR）是血浆蛋白，可作为血液中甲状腺素（T4）的转运蛋白。多氯联苯（PCB）用于冷却剂，变压器，增塑剂和农药增量剂等。由于它们的物理性质，化学稳定性和介电性质。细胞色素P450可以将PCB氧化为羟基PCB（OHPCB），后者可以进一步与hTTR相互作用，导致肝毒性，代谢率降低，记忆力问题和神经毒性。分子对接结果表明，与T4相比，OHPCBs在hTTR的活性位点具有更大的结合亲和力。此外，已经进行了分子动力学模拟，以确认hTTR-OHPCBs复合物的稳定性。几种分析参数（如RMSD，RMSF，Rg，SASA，氢键数，PCA和FEL）表明OHPCB与hTTR的结合导致形成稳定的hTTR-OHPCB复合物。各个残基的分解分析证实了Lys15，Leu17，Ala108，Ala109，Leu110，Ser117，hTTR的Thr119在OHPCB的结合形成较低能量的hTTR-OHPCBs复合物中起主要作用。分子对接和模拟结果强调，OHPCBs可以在hTTR的活性位点有效结合，这进一步导致T4在人体血液中的转运受到抑制。