S. G, J. M., Vijayanarasimhan K., Boukabcha N., Chouaih A.
{"title":"Investigations on Growth, Characterization, NCI-RDG, AIM, Molecular Docking and In-Silico ADME Properties of 1,2-Benzene Dicarboxylic Acid Anhydride","authors":"S. G, J. M., Vijayanarasimhan K., Boukabcha N., Chouaih A.","doi":"10.17807/orbital.v15i5.17679","DOIUrl":null,"url":null,"abstract":"Superior single crystal of 1,2-benzene dicarboxylic acid anhydride additionally called Phthalic anhydride (PAN) was developed via solution growth at low temperatures. Single crystal X-ray diffraction investigation revealed the crystal system and unit cell characteristics. The phase stability and crystalline nature were uncovered by powder X-ray diffraction analysis. FT-IR examination was done for the titular material so as to survey the various functional groups. With the use of the VEDA program's relevant resources, vibrational assignments have been made on the concept of Potential Energy Distribution (PED). Density Functional Theory (DFT) was employed to smooth out the molecular structure of PAN and was additionally utilized to consider FT-IR spectrum at molecular level. Non covalent interactions reduced density gradient (NCI-RDG) analysis has been used for the prediction of the weak interaction in the actual space in terms of the electron density along with its derivatives for PAN. Atoms in Molecules (AIM) analysis was carried for out for PAN. The docking research of the small molecule (PAN) with target protein confirmed that this is a great molecule which docks nicely with numerous targets associated with Hypoxia Inducible Factor 1-α. The absorption, distribution, metabolism, excretion (ADME) characteristics have been calculated with the assist of online server preADMET.","PeriodicalId":0,"journal":{"name":"","volume":"20 47","pages":""},"PeriodicalIF":0.0,"publicationDate":"2024-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.17807/orbital.v15i5.17679","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
Superior single crystal of 1,2-benzene dicarboxylic acid anhydride additionally called Phthalic anhydride (PAN) was developed via solution growth at low temperatures. Single crystal X-ray diffraction investigation revealed the crystal system and unit cell characteristics. The phase stability and crystalline nature were uncovered by powder X-ray diffraction analysis. FT-IR examination was done for the titular material so as to survey the various functional groups. With the use of the VEDA program's relevant resources, vibrational assignments have been made on the concept of Potential Energy Distribution (PED). Density Functional Theory (DFT) was employed to smooth out the molecular structure of PAN and was additionally utilized to consider FT-IR spectrum at molecular level. Non covalent interactions reduced density gradient (NCI-RDG) analysis has been used for the prediction of the weak interaction in the actual space in terms of the electron density along with its derivatives for PAN. Atoms in Molecules (AIM) analysis was carried for out for PAN. The docking research of the small molecule (PAN) with target protein confirmed that this is a great molecule which docks nicely with numerous targets associated with Hypoxia Inducible Factor 1-α. The absorption, distribution, metabolism, excretion (ADME) characteristics have been calculated with the assist of online server preADMET.
通过低温下的溶液生长,开发出了 1,2-苯二羧酸酐(又称邻苯二甲酸酐(PAN))的优质单晶。单晶 X 射线衍射研究揭示了该化合物的晶系和单胞特征。粉末 X 射线衍射分析揭示了相的稳定性和结晶性质。为了研究各种官能团,还对这种材料进行了傅立叶变换红外光谱分析。利用 VEDA 程序的相关资源,根据势能分布 (PED) 概念进行了振动分配。密度泛函理论(DFT)被用来理顺 PAN 的分子结构,并在分子水平上考虑傅立叶变换红外光谱。 非共价相互作用降低密度梯度(NCI-RDG)分析用于预测 PAN 实际空间中电子密度及其衍生物方面的弱相互作用。还对 PAN 进行了 "分子中的原子"(AIM)分析。小分子(PAN)与靶蛋白的对接研究证实,这是一种能与缺氧诱导因子 1-α 相关的众多靶标很好对接的伟大分子。吸收、分布、代谢、排泄(ADME)特征是在在线服务器 preADMET 的帮助下计算得出的。