Degree-Based Topological Indices

“…The mathematical formula for calculation of Randic index is: vertices of G adjacent to a given vertex v, is the "degree of vertex" and it is represented by d v (G). Molecular graph technique can be utilized to represent carbon-hydrogen skeleton of an organic compound [59].…”

Section: Ot-qsar Model For Antifungal Activity Againstmentioning

confidence: 99%

Synthesis, Molecular Modeling, and Quantitative Structure–activity Relationship Studies of Undec-10-Enehydrazide Derivatives as Antimicrobial Agents

Kumari

Narang

Nayak

et al. 2017

Asian J Pharm Clin Res

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Objective: In recent years, an increasing frequency and severity of antimicrobial resistance to different antimicrobial agents, demands new remedies for the treatment of infections. Therefore, in this study, a series of undec-10-enehydrazide derivatives were synthesized and screened for in vitro activity against selected pathogenic microbial strains. Methods:The synthesis of the intermediate and target compounds was performed by standard procedure. Synthesized compounds were screened for antimicrobial activity by tube dilution method. Molecular docking study of synthesized derivatives was also performed to find out their interaction with the target site of β-ketoacyl-acyl carrier protein synthase III, (FabH; pdb id:3IL7) by docking technique. Quantitative structure-activity relationship (QSAR) studies were also performed to correlate antimicrobial activity with structural properties of synthesized molecules.Results: Antimicrobial screening results showed that compound 8 having benzylidine moiety with methoxy groups at meta and para position and compound 16 having 3-chloro-2-(3-flourophenyl)-4-oxoazetidine moiety was found to be most potent. QSAR studies revealed the importance of Randic topology parameter (R) in describing the antimicrobial activity of synthesized derivatives. Molecular docking study indicated hydrophobic interaction of deeply inserted aliphatic side chain of the ligand with FabH. The N-atoms of hydrazide moiety interacts with Ala246 and Asn247 through H-bonding. The m-and p-methoxy groups form H-bond with water and side chain of Arg36, respectively. Conclusion:Compound 8 having benzylidine moiety with methoxy groups at meta and para position and compound 16 having 3-chloro-2-(3-flourophenyl)-4-oxoazetidine moiety was found to most potent antibacterial and antifungal compounds, respectively.

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“…The Wiener index is the first and most studied topological index and is defined as the sum of the distances between all pairs of vertices in G. For more details, see [5,6]. Zagreb indices were introduced by Gutman and Trinajstic [7].…”

Section: Introductionmentioning

confidence: 99%

M-Polynomials and Topological Indices of Titania Nanotubes

et al. 2016

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Titania is one of the most comprehensively studied nanostructures due to their widespread applications in the production of catalytic, gas sensing, and corrosion-resistant materials. M-polynomial of nanotubes has been vastly investigated, as it produces many degree-based topological indices, which are numerical parameters capturing structural and chemical properties. These indices are used in the development of quantitative structure-activity relationships (QSARs) in which the biological activity and other properties of molecules, such as boiling point, stability, strain energy, etc., are correlated with their structure. In this report, we provide M-polynomials of single-walled titania (SW TiO 2 ) nanotubes and recover important topological degree-based indices to theoretically judge these nanotubes. We also plot surfaces associated to single-walled titania (SW TiO 2 ) nanotubes.

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Degree-Based Topological Indices

Cited by 660 publications

References 98 publications

Irregularity measures of graph

Irregularity measures of graph

Synthesis, Molecular Modeling, and Quantitative Structure–activity Relationship Studies of Undec-10-Enehydrazide Derivatives as Antimicrobial Agents

M-Polynomials and Topological Indices of Titania Nanotubes

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