A5076437323- Computational Drug Discovery Methods
- Graph theory and applications
- Free Radicals and Antioxidants
- Synthesis and Properties of Aromatic Compounds
- History and advancements in chemistry
- Alzheimer's disease research and treatments
- Plant biochemistry and biosynthesis
- Metal-Organic Frameworks: Synthesis and Applications
- Topological and Geometric Data Analysis
- Synthesis and biological activity
- Graphene research and applications
- Graph Labeling and Dimension Problems
- Covalent Organic Framework Applications
- Polysaccharides Composition and Applications
- Protein Structure and Dynamics
- Advanced Graph Theory Research
- Bioinformatics and Genomic Networks
University of Gujrat
2020-2025
National University of Computer and Emerging Sciences
2020-2022
Amino acids, as the fundamental constituents of proteins and enzymes, play a vital role in various biological processes. acids such histidine, cysteine, methionine are known to coordinate with metal ions playing critical roles their structure function. In metalloproteins, often coordinated by specific amino acid residues, contributing protein's stability catalytic activity. Investigating structural properties is paramount understanding intricacies protein function interactions. The molecular...
Abstract Chemical graph theory has made a significant contribution to understand the chemical compound properties in modern era of science. At present, calculation topological indices is one most important area research field theory. Cyclodecane cyclic hydrocarbon with formula $$C_{10}H_{20}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msub> <mml:mi>C</mml:mi> <mml:mn>10</mml:mn> </mml:msub> <mml:mi>H</mml:mi> <mml:mn>20</mml:mn> </mml:mrow> </mml:math> . It...
AbstractPhenylenes belong to a special class of conjugated hydrocarbons composed arrangement hexagons and squares. In the phenylene structure, every square is adjacent pair hexagons, any two are not adjacent. If in structure only squares hexagon, then it called chain. this paper, we compute expected values first second Gourava index, redefined Zagreb Hyper-Zagreb index random chains. Furthermore, comparison between computed indices among classes chains has been investigated.GRAPHICAL...
Abstract Cyclodecanes, belonging to the class of aliphatic cycloalkanes, comprise non-aromatic carbon-atom rings. Within 10-membered ring, cyclodecanes exhibit various isomers, characterized by different spatial arrangements carbon atoms. Serving as model compounds in organic studies, offer insights into properties and reactivity cyclic hydrocarbons. The chemistry cyclodecane serves a valuable foundation for understanding behavior more complex In this paper, we explore potential...
The exploration of non-cancer medications with potential anti-cancer activity offers a promising avenue for drug repurposing, accelerating the development new oncological therapies. This study employs Quantitative Structure-Property Relationship (QSPR) modeling to identify and predict efficacy various drugs, utilizing topological indices as key descriptors. Topological indices, which capture molecular structure's geometric characteristics, provide critical insights into pharmacological...
Cyclooctane is classified as a cycloalkane, characterized by the chemical formula
This study investigates the quantitative structure–property relationship (QSPR) modeling of guar gum biomolecules, focusing on their structural parameters. Guar gum, a polysaccharide with diverse industrial applications, exhibits various properties such as viscosity, solubility, and emulsifying ability, which are influenced by its molecular structure. In this research, <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="m2"><mml:mi mathvariant="double-struck">M</mml:mi></mml:math>...
The numerical quantity that correlates chemical structure of a molecule with its physico–chemical properties is known as topological index. Topological indices are widely used to investigate the characteristics molecular structres. Boron and carbon nanostructures studied by researchers due their novel properties. In this paper, first extended first–order connectivity index neighborhood second Zagreb calculated better correlation ability among existing indices. addition this, closed formulae...
Topological indices are numerical numbers assigned to molecular graphs and expected predict certain of its physical or chemical properties. Metal-organic frameworks (MOFs) inorganic/organic porous crystalline materials with a regular array positively charged metal ions which surrounds organic linkers. Covalent (COFs) class polymers highly ordered structure permanent porosity. In this work, we have computed some degree-based topological naphthalene metal-organic thiophene-based covalent...
In molecular science, one of the key problem is to model a chemical compound and predict its characteristic. Numerous hypothetical methods have been created by various analysts in this respect them concerned with topological indices. A index numerical value attached structural graph molecule expected certain chemical/physical properties [6]. Among classes indices, degree based indices play vital role theory. current study, we compute neighborhood second Zagreb first extended first–order...
Abstract Cyclooctane is a cycloalkane consisting of carbon and hydrogen atoms arranged in closed ring structure. chains can be found various organic compounds are significant the field chemistry due to their diverse reactivity properties. The atom-bond connectivity index ( $$\mathcal{A}\mathcal{B}\mathcal{C}$$ <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mi>A</mml:mi> <mml:mi>B</mml:mi> <mml:mi>C</mml:mi> </mml:mrow> </mml:math> ), geometric-arithmetic...
The connectivity index, introduced by the chemist Milan Randić in 1975, is one of topological indices with many applications. In first quarter 1990s, proposed variable index extending definition index. for graph <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M1"><mml:mi>G</mml:mi></mml:math> defined as id="M2"><mml:mstyle displaystyle="true"><mml:msub><mml:mrow><mml:mo...
A topological index is a numeric quantity related with the chemical composition claiming to correlate structure different properties. Topological indices serve predict physicochemical properties of substance. Among indices, degree‐based would be helpful in investigating anti‐inflammatory activities certain networks. In current study, we determine neighborhood second Zagreb and first extended first‐order connectivity for oxide network ( O X n ), silicate S L chain C hexagonal H ). Also, honeycomb
The total irregularity index of a graph [Formula: see text] is defined by Abdo et al. [H. Abdo, S. Brandt and D. Dimitrov, graph, Discrete Math. Theor. Comput. Sci. 16 (2014) 201–206] as text], where denotes the degree vertex text]. In 2014, You [L. H. You, J. Yang Z. F. maximal unicyclic graphs, Ars Comb. 114 153–160.] characterized having maximum value among all elements class (Unicyclic graphs) Zhou Yang, Y. X. Zhu bicyclic Appl. 2014 785084, http://dx.doi.org/10.1155/2014/785084]...
The variable connectivity index, introduced by the chemist Milan Randić in first quarter of 1990s, for a graph <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" id="M1"><mml:mi>G</mml:mi></mml:math> is defined as id="M2"><mml:mstyle displaystyle="true"><mml:msub><mml:mrow><mml:mo stretchy="false">∑</mml:mo></mml:mrow><mml:mrow><mml:mi>v</mml:mi><mml:mi>w</mml:mi><mml:mo>∈</mml:mo><mml:mi>E</mml:mi><mml:mfenced open="(" close=")"...