{"title":"Topological Characterization of Coronoid Structures via Valency Based Topological Indices.","authors":"Masood Ur Rehman, Muhammad Salman, Javaria Iqbal","doi":"10.2174/0113862073328860240910103148","DOIUrl":null,"url":null,"abstract":"<p><strong>Background: </strong>The number of atoms producing a bond with an atom a in a molecular structure (graph) is regarded as the valency of a. A number of molecular structures have been topologically characterized via a large number of valency-based topological indices, which correlate certain physio-chemical properties like boiling point, stability, strain energy, and many more chemical compounds.</p><p><strong>Objective: </strong>Our intention is to perform the topological characterization of primitive coronoid structures initially on the base of seven different valency-based topological indices. Fundamentally, our purpose is to provide the universal formula by using the topological characterization of any primitive coronoid structures with any valency-based topological index.</p><p><strong>Method: </strong>The technique of atom-bonds partitions according to the valency of atoms besides counting principals are used to find the results.</p><p><strong>Results: </strong>Exact values of valency-based topological index, namely the Randic index, sum connectivity index, harmonic index, atom bond connectivity index, geometric arithmetic index, forgotten index, and symmetric division index are calculated coronoid structures initially constructed with at most three benzene lyres. All these indices are valency-dependent structural invariants that have been used to elaborate several chemical properties of compounds of the structure.</p><p><strong>Conclusion: </strong>Moreover, we provide the general formula to compute any valency-based topological index for any type of coronoid structure constructed with any number of benzene lyres.</p>","PeriodicalId":10491,"journal":{"name":"Combinatorial chemistry & high throughput screening","volume":" ","pages":""},"PeriodicalIF":1.6000,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Combinatorial chemistry & high throughput screening","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.2174/0113862073328860240910103148","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}
引用次数: 0
Abstract
Background: The number of atoms producing a bond with an atom a in a molecular structure (graph) is regarded as the valency of a. A number of molecular structures have been topologically characterized via a large number of valency-based topological indices, which correlate certain physio-chemical properties like boiling point, stability, strain energy, and many more chemical compounds.
Objective: Our intention is to perform the topological characterization of primitive coronoid structures initially on the base of seven different valency-based topological indices. Fundamentally, our purpose is to provide the universal formula by using the topological characterization of any primitive coronoid structures with any valency-based topological index.
Method: The technique of atom-bonds partitions according to the valency of atoms besides counting principals are used to find the results.
Results: Exact values of valency-based topological index, namely the Randic index, sum connectivity index, harmonic index, atom bond connectivity index, geometric arithmetic index, forgotten index, and symmetric division index are calculated coronoid structures initially constructed with at most three benzene lyres. All these indices are valency-dependent structural invariants that have been used to elaborate several chemical properties of compounds of the structure.
Conclusion: Moreover, we provide the general formula to compute any valency-based topological index for any type of coronoid structure constructed with any number of benzene lyres.
背景:分子结构(图)中与原子 a 生成键的原子数被视为原子 a 的化合价。通过大量基于化合价的拓扑指数,对许多分子结构进行了拓扑表征,这些指数与某些物理化学性质(如沸点、稳定性、应变能以及更多化合物)相关联:我们的目的是根据七种不同的基于价的拓扑指数,对原始冠状结构进行初步的拓扑表征。从根本上说,我们的目的是利用任何原始冠状结构的拓扑特征和任何基于价的拓扑指数来提供通用公式:方法:除了计数原理之外,我们还使用了根据原子价进行原子键分区的技术来寻找结果:结果:计算了最初由最多三个苯裂片构建的冠状结构的基于价的拓扑指数的精确值,即兰迪克指数、和连接指数、谐波指数、原子键连接指数、几何算术指数、遗忘指数和对称分割指数。所有这些指数都是依赖于价的结构不变式,已被用于阐述该结构化合物的若干化学特性:此外,我们还提供了一个通用公式,用于计算由任意数量苯裂片构建的任何类型冠状结构的任何基于价的拓扑指数。
期刊介绍:
Combinatorial Chemistry & High Throughput Screening (CCHTS) publishes full length original research articles and reviews/mini-reviews dealing with various topics related to chemical biology (High Throughput Screening, Combinatorial Chemistry, Chemoinformatics, Laboratory Automation and Compound management) in advancing drug discovery research. Original research articles and reviews in the following areas are of special interest to the readers of this journal:
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