{"id":53537,"date":"2026-10-29T08:28:48","date_gmt":"2026-10-29T08:28:48","guid":{"rendered":"https:\/\/uomosul.edu.iq\/en\/science\/?p=53537"},"modified":"2026-11-01T08:36:33","modified_gmt":"2026-11-01T08:36:33","slug":"doctoral-dissertation-discusses-the-use-of-quantum-mechanics-in-the-study-of-the-quantitative-relationship-between-the-structure-and-potency-of-triazole-and-oxadiazole-derivatives","status":"publish","type":"post","link":"https:\/\/uomosul.edu.iq\/en\/science\/2026\/10\/29\/doctoral-dissertation-discusses-the-use-of-quantum-mechanics-in-the-study-of-the-quantitative-relationship-between-the-structure-and-potency-of-triazole-and-oxadiazole-derivatives\/","title":{"rendered":"Doctoral dissertation discusses the use of quantum mechanics in the study of the quantitative relationship between the structure and potency of triazole and oxadiazole derivatives"},"content":{"rendered":"

On Thursday, October 29, 2026, the Department of Chemistry at the Faculty of science at the University of Mosul discussed the doctoral dissertation tagged “quantum mechanics methods for studying the quantitative relationship between the structure and effectiveness of triazole and oxadiazole derivatives”, submitted by researcher sari Muhammad Muhyiddin Al-Nuaimi, from the branch of Physical Chemistry.<\/span> The thesis<\/span> aimed<\/span> to employ<\/span> theoretical<\/span> calculations<\/span> based<\/span> on quantum<\/span> mechanics<\/span> in the<\/span> study of the quantitative<\/span> relationship between structure<\/span> and effectiveness (QSAR), which is one of the important methods in modern chemistry, because it provides the possibility of linking the molecular properties of chemical compounds with their biological effectiveness through mathematical and statistical models, contributing to predicting the effectiveness of new compounds and reducing the time and cost required for their development.<\/span> The first axis dealt<\/span> with the development<\/span> of QSAR<\/span> models<\/span> for a group<\/span> of 19 pharmaceutical compounds of triazole derivatives with bioeffectiveness against the urease enzyme, based on the calculation of about 73 molecular descriptors using theoretical programs based on quantum mechanics.<\/span> The results<\/span> resulted<\/span> in the proposal of six mathematical models that included three molecular descriptors, achieved correlation coefficients (R2) ranging from 0.9110 to 0.9654, and verification values (q2) ranging from 0.8913 to 0.9506, which showed the importance of topographic descriptors and electronic effects in the interpretation of bioeffectiveness and prediction of new compounds.<\/span> The second axis<\/span> deals<\/span> with the development<\/span> of QSAR<\/span> models<\/span> for 12 compounds of oxadiazole derivatives with antitumor efficacy, using the same computational approach.<\/span> The results<\/span> resulted in the proposal of six mathematical models that included two molecular descriptors, with high correlation coefficients ranging from 0.967 to 0.996, and verification values ranging from 0.922 to 0.996, which supports the possibility of using these models in predicting the bioeffectiveness of the studied compounds.<\/span> The third axis<\/span> was devoted<\/span> to the study of molecular docking, with the aim of predicting the direction of binding, convergence and stability between the proposed compounds and the active aggregates in the target enzyme, with the analysis of hydrogen bonds and distances between atoms to assess the nature of molecular interaction.<\/span> The discussion Committee was chaired by Prof. Dr. Rabah<\/span> Ali<\/span> Khalil<\/span>, and the membership<\/span> of<\/span>: Assistant<\/span> professor<\/span> Dr. Noha<\/span> Mohammed<\/span> Yahya<\/span>. Assistant<\/span> professor<\/span> Dr. Omar<\/span> Adel<\/span> Sharif<\/span>. Assistant<\/span> professor<\/span> Dr. Fanar<\/span> Mohammed<\/span> Ismail<\/span>. Assistant<\/span> professor<\/span> Dr. Rawia<\/span> Zaghloul<\/span> said<\/span>. Assistant<\/span> professor<\/span> Dr. Shaima<\/span> Hashim<\/span> Abdul<\/span> Rahman<\/span>, member<\/span> and supervisor<\/span>. On<\/span> the sidelines<\/span> of the discussion, on behalf of the dean of the Faculty of science, professor Dr. Hiam Adel Ibrahim, the head of the Department of chemistry, assistant professor Dr. Firas Ahmed dhanoun, presented a letter of thanks and appreciation to assistant professor Dr. Noha Mohammed Yahya from the College of education for girls, and assistant professor Dr. Rawia Zaghloul said from the northern Technical University, in appreciation of their scientific efforts and participation in the discussion Committee, and in appreciation of their contributions to support the scientific and academic process.<\/span> We wish<\/span> the researcher good luck and success in her scientific and research career, and further progress and achievement in the field of scientific research.<\/span><\/p>\n

Government information and Communication Division<\/span><\/p>\n

Thursday<\/span>, October 29, 2026<\/span><\/p>\n

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On Thursday, October 29, 2026, the Department of Chemistry at the Faculty of science at the University of Mosul discussed the doctoral dissertation tagged “quantum mechanics methods for studying the quantitative relationship between the structure and effectiveness of triazole and oxadiazole derivatives”, submitted by researcher sari Muhammad Muhyiddin Al-Nuaimi, from the branch of Physical Chemistry. The thesis aimed to employ theoretical calculations based on quantum mechanics in the study of the quantitative relationship between structure and effectiveness (QSAR), which is one of the important methods in modern chemistry, because it provides the possibility of linking the molecular properties of chemical compounds [Read More]<\/a><\/p>\n","protected":false},"author":21,"featured_media":53547,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"class_list":["post-53537","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-uncategorized"],"_links":{"self":[{"href":"https:\/\/uomosul.edu.iq\/en\/science\/wp-json\/wp\/v2\/posts\/53537","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/uomosul.edu.iq\/en\/science\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/uomosul.edu.iq\/en\/science\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/uomosul.edu.iq\/en\/science\/wp-json\/wp\/v2\/users\/21"}],"replies":[{"embeddable":true,"href":"https:\/\/uomosul.edu.iq\/en\/science\/wp-json\/wp\/v2\/comments?post=53537"}],"version-history":[{"count":1,"href":"https:\/\/uomosul.edu.iq\/en\/science\/wp-json\/wp\/v2\/posts\/53537\/revisions"}],"predecessor-version":[{"id":53548,"href":"https:\/\/uomosul.edu.iq\/en\/science\/wp-json\/wp\/v2\/posts\/53537\/revisions\/53548"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/uomosul.edu.iq\/en\/science\/wp-json\/wp\/v2\/media\/53547"}],"wp:attachment":[{"href":"https:\/\/uomosul.edu.iq\/en\/science\/wp-json\/wp\/v2\/media?parent=53537"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/uomosul.edu.iq\/en\/science\/wp-json\/wp\/v2\/categories?post=53537"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/uomosul.edu.iq\/en\/science\/wp-json\/wp\/v2\/tags?post=53537"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}