Related papers: Quantitative Structure Property Analysis of Anti-C…
Establishing quantitative correlations between various molecular properties and chemical structures is of great technological importance for environmental and medical aspects. These approaches are referred to as Quantitative…
Quantitative Structure-Property Relationship (QSPR) analysis plays a crucial role in predicting physicochemical properties and biological activities of pharmaceutical compounds, aiding in drug design and optimization. This study focuses on…
Topological indices play an important role in mathematical chemistry especially in the quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR). Recent research indicates that the augmented…
This study conducts a Quantitative Structure Property Relationship (QSPR) analysis to explore the correlation between the physical properties of drug molecules and their topological indices using machine learning techniques. While prior…
Topological index is a numerical value associated with chemical constitution for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. In this work, some new indices based on…
Virtual screening of phytochemicals was performed through molecular docking, simulation, in silico ADMET and drug-likeness prediction to identify the potential hits that can inhibit the effects of SARS-CoV-2. Considering the published…
The lack of recommended drugs or vaccines to deal with the COVID-19 is the main concern of this pandemic. The approved drugs for similar health problems, drugs under clinical trials, and molecules from medicinal plants extracts are…
SARS-COV-2 is a positive single-strand RNA-based macromolecule that has caused the death of more than 6.3 million people since June 2022. Moreover, by disturbing global supply chains through lockdown, the virus has indirectly caused…
Topological indices have important role in theoretical chemistry for QSPR researches. Among the all topological indices the Randi\'c and the Zagreb indices have been used more considerably than any other topological indices in chemical and…
There is powerful relation between the chemical behaviour of chemical compounds and their molecular structures. Topological indices defined on these chemical molecular structures are capable to predict physical properties, chemical…
Covid-19, a serious respiratory complications caused by SARS-CoV-2 has become one of the global threat to human healthcare system. The present study evaluated the possibility of plant originated approved 117 therapeutics against the main…
A topological index of a graph $G$ is a numerical quantity that describes its topology. Reverse degree-based topological indices play an important role in finding topological descriptors. Azacitidine, Decitabine, and Guadecitabine are…
To avoid extensive lab work on properties of chemical compounds, QSPR/QSAR analysis for topological descriptors is a productive statistical approach to analyze various physicochemical properties of chemical compounds. Many researchers have…
There remains an urgent need to identify existing drugs that might be suitable for treating patients suffering from COVID-19 infection. Drugs rarely act at a single molecular target, with off target effects often being responsible for…
This work aims to assess the molecular architectures of anti-tuberculosis drugs using both degree-based topological indices and novel distance based indices. We can represent the chemical arrangement as a graph, with atoms serving as the…
In chemical graph theory, topological indices are widely used as numerical descriptors for establishing quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR). These indices…
The recent appearance of COVID-19 virus has created a global crisis due to unavailability of any vaccine or drug that can effectively and deterministically work against it. Naturally, different possibilities (including herbal medicines…
Development of new drugs is an expensive and time-consuming process. Due to the world-wide SARS-CoV-2 outbreak, it is essential that new drugs for SARS-CoV-2 are developed as soon as possible. Drug repurposing techniques can reduce the time…
Analysis of chemical graphs is becoming a major research topic in computational molecular biology due to its potential applications to drug design. One of the major approaches in such a study is inverse quantitative structure…
There are various topological indices for example distance based topological indices and degree based topological indices etc. In QSAR/QSPR study, physiochemical properties and topological indices for example atom bond connectivity index,…