The synthesis of novel metal-organic coordination polymers (MOCP) with the chemical formula [MnL (SCN)(OH)]·CHOH [L = 1,5-bis(pyridine-4-ylmethylene) carbonohydrazide] {} was accomplished using two different techniques: solvothermal and sonochemical ultrasonic-assisted. An investigation was carried out to examine the impact of various factors such as reaction time, sonication power, temperature, and reactant concentration on the morphology and size of the crystals. Interestingly, it was found that sonication power and temperature did not affect the crystals’ morphology and size. To further analyze the prepared microcrystals of MOCPs, SEM was utilized to examine their surface morphology, and XRD, elemental evaluation composition. The identification of the functional groups present in the prepared Mn-MOCPs was accomplished through the utilization of FT-IR spectroscopy. Subsequently, the calcination of in an air atmosphere at 650 °C led to the formation of MnO nanoparticles. The geometric and electronic structure of the MOCPs was evaluated using density functional theory (DFT). The utilization of molecular docking methodologies demonstrated that the best cavity of the human androgen receptor possessed an interaction energy of −116.3 kJ mol. This energy encompassed a combination of both bonding and non-bonding interactions. The Results showed that steric interaction and electrostatic potential are the main interactions in AR polymer and Mn(II). These interactions in the defined cavity indicated that this polymer could be an effective anti-prostate candidate, because AR is involved in the growth of prostate cancer cells, and these interactions indicated the inhibition of prostate cancer cell growth.

中文翻译：

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一种新型一维Mn(II)配位聚合物：合成、晶体结构、赫什菲尔德表面分析和分子对接研究


使用两种方法合成了化学式为 [MnL (SCN)(OH)]·CHOH [L = 1,5-双(吡啶-4-基亚甲基)碳酰肼] {}的新型金属有机配位聚合物 (MOCP)不同的技术：溶剂热和声化学超声辅助。进行了一项研究，以检查反应时间、超声功率、温度和反应物浓度等各种因素对晶体形态和尺寸的影响。有趣的是，我们发现超声功率和温度并不影响晶体的形态和尺寸。为了进一步分析所制备的 MOCP 微晶，利用 SEM 检查其表面形貌，并使用 XRD、元素评价成分。通过利用 FT-IR 光谱来鉴定所制备的 Mn-MOCP 中存在的官能团。随后，在 650°C 的空气气氛中煅烧导致形成 MnO 纳米颗粒。使用密度泛函理论 (DFT) 评估 MOCP 的几何和电子结构。利用分子对接方法证明，人类雄激素受体的最佳空腔具有-116.3 kJ mol的相互作用能。这种能量包含键合和非键合相互作用的组合。结果表明，空间相互作用和静电势是AR聚合物和Mn(II)之间的主要相互作用。限定腔内的这些相互作用表明这种聚合物可能是一种有效的抗前列腺候选物，因为AR参与前列腺癌细胞的生长，并且这些相互作用表明对前列腺癌细胞生长的抑制。