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The study focused on QSPR (Quantitative Structure-Property Relationship) analysis using a variety of topological indices on the medications Mefloquinone, Sertraline, Niclosamide, Tizoxanide, PHA-690509, Ribavirin, Emricasan, and Sofosbuvir. Through the use of computational modeling approaches, the study sought to determine how these medications' chemical structures relate to their individual qualities. The discovered results provided information on the quantitative correlations between structural characteristics and pharmacological qualities, allowing for better comprehension and forecast of their behavior. The results of this study make a positive contribution to the field of medication discovery and design by offering important knowledge about the structure-property correlations of these medicinal molecules. In this article, we focus on using topological indices and a linear regression model to successfully predict various pharmacological features. This method enables more effective drug discovery and development by providing insights into the connection between molecular structure and pharmacological characteristics. We can improve our comprehension of drug behavior and assist targeted drug design by utilizing topological indices and regression analysis. [ABSTRACT FROM AUTHOR]

Several graph features have been used to distinguish the construction of entropy-based measurements from the structure of chemical graphs and complicated networks. The graph entropy metric has piqued the interest of scientists due to its possible applicability in a variety of domains. In this paper, we look at the chemical graph of silicon–carbon SiC3-I and the crystallographic structure of silicon–carbon SiC3-II. This two-dimensional structure has the potential to revolutionize optoelectronic and electrical technologies as a direct wide band gap semiconducting material. More intriguingly, the semiconducting SiC3 sheet has a significant visible-light adsorption ability. SiC3 nanosheets have a wide range of electrical characteristics, making them ideal for nano-electronics and photo-voltaic. This advantageous molecular structure, silicon carbon, is examined. More preciously in this paper, we have computed the entropy measures for SiC3-I and SiC3-II based on the topologies indices. Some comparison work is offered in addition to the analytical analysis of the entropy measure of silicon–carbon. Bases on these numerical tables and corresponding graphs we conclude that as entropy measures are the better predicator than the topological indices of physio-chemical properties. [ABSTRACT FROM AUTHOR]

The second-most significant category of colorants is phthalocyanines, and copper phthalocyanine is the single colorant with the highest sales volume. Phthalocyanine colorants have historically been used as blue and green pigments for printing inks and automobile paints as well as blue/cyan dyes for textiles and paper. To determine how complex the underlying graph was, we employed Shannon's information entropy. Certain degree-based entropies derived from topological indices were estimated. Curve fitting between calculated information entropies and Heat of formation was combined with the numerical and graphical representation of computed results. The Fe Phthalocyanine is based on topological indices, which give a comprehensive picture of potentially significant aspects that could be useful in structurally changing (FePc) for particular applications. [ABSTRACT FROM AUTHOR]

Benzene is aromatic organic compound having six membered ring. Molecular studies provide evidence of presence of three alternative double bond providing exceptional stability to the molecule. Being basic unit of organic chemicals, benzene is widely used in pharmaceuticals, rubber, pesticides, dyes, lubricants, explosives and additives. Benzene derivatives are used in production of dyes, deodorants, pesticides, organic solvents, dispersants, plasticizers, and drugs. Keeping in view the extensive applications of benzene derivatives, we made use of QSPR analysis for predicting the multiple chemical and physical properties of organic compounds. By using SPSS software, correlation between newly introduced entropies and the Physico-chemical properties of benzene derivatives is examined. Our acquired consequences demonstrated that two physical properties of chemical structures, ie Boiling Point and enthalpy can be best predicted from the fifth ND entropy, and the other two properties namely Pie-electron Energy and molecular weight predicted from the neighborhood version of redefined first Zagreb entropy and neighborhood version of redefined second Zagreb entropy, respectively. [ABSTRACT FROM AUTHOR]

Topological co-indices are topological files that think about the non-touching arrangements of vertices. Here, we think about the going with some notable topological co-indices. The mathematical qualities of atomic designs, called topological co-indices, which are utilized for the quantitative depiction of the structure of different networks are inspected. The strategy for topological co-indices is broken down as one of the methodologies for deciding the connection between the shape of a substance compounds and their properties. Theory of Chemical Graphs is a branch of graph theory that provides a wealth of possibilities for the scientist. Mathematical chemistry combines graph theory with science, relying on molecular graphs, which include vertices that represent molecules atoms and edges that represent molecules bonds. By using chart fundamental examination and allowance, we study the recently referenced topological co-indices of some engineered nuclear diagrams that as regularly as conceivable appear in clinical, manufactured, and material planning. In this paper, we examine the two sort of David Networks and gain the computation formulae of the co-indices of these organizations. Plus, we examine the results by MATLAB and gain the relationship of the co-indices which they depict the physcio-substance properties. [ABSTRACT FROM AUTHOR]

Due to its metal-free and visible-light responsive nature, as well as attractive electrical band structure and excellent physicochemical stability, graphitic carbon nitride has become a new multidisciplinary research hot point. In the field of environmental remediation and energy applications, this interesting semiconductor conjugated polymer is regarded as a viable material for capturing clean and unlimited solar energy. We Used information entropy introduced by Shannon to measure the complexity of the underlying graph. Configuration entropy of glass-forming liquids or thermodynamic entropy of enzyme-substrate complexations are examples of thermodynamic entropy used in molecular dynamics investigations on complex chemical systems. In this article, we computed some degree-based entropies calculated from topological indices. The numerical and graphical depiction of computed results was combined with curve fitting between calculated information entropies and topological indices. The underlying framework is built on topological indices, which provide a full picture of potentially important features that could be beneficial in structural modification of (g- C 3 N 4 ) for certain applications. [ABSTRACT FROM AUTHOR]

In the era of 2019 the most dangerous disease that have affected more than 200 countries is Covid-19 (i.e. corona virus disease 2019) spread by the virus (i.e. novel coronavirus) which is transmitted from susceptible person to survivors in his surroundings. Such an epidemicity occurs first time in the world and number of cases are in excess of normal expectancy for the different areas that's why it is not easy to overcome this pandemic circumstances immediately. However, it is a challenge to develop anti-virus drugs for the suspected patients at global level. The scientists are interested in detailed experiments on Chloroquine (CQ) and Hydroxychloroquine (HCQ) as one of the unique substance used in the manufacturing for an anti virus drugs. For instance the Hydroxychloroquine conjugated molecular structure became an interesting chemical by the scientist. The significance of both substances can be examine by the number of publications which are leading us to introduce an effective treatment. In this paper, we are interested to discussed physcio-chemical properties of Hydroxychloroquine structure and computational work for the specific topological descriptors named as the F-co-index, first Zagreb co-index and first multiplicative Zagreb co-index, second Zagreb co-index and second multiplicative Zagreb co-index. [ABSTRACT FROM AUTHOR]

In this paper, we discuss the degree based topological properties of the novel planar metal-organic networks TM – TCNB. Interestingly, the TM – TCNB systems are metallic in any event in one turn heading and show long-run ferromagnetic coupling on the off chance that for attractive structures, which speak to perfect applicants and a fascinating possibility of uncommon applications in spintronics. Chemical graph theory plays an important role in modeling and designing any chemical structure. The topological indices are the numerical invariants of a molecular graph and are very useful for predicting their physical properties. We have computed the degree based topological indices for this metal-organic networks TM – TCNB. [ABSTRACT FROM AUTHOR]

Corona virus cause diseases ranging from the common cold to Severe Acute Respiratory Syndrome (SARS). Several therapeutic agents have been evaluated for the treatment of Covid-19, but none have yet been shown to be efficacious. Remdesivir Gilead Sciences number (GS-5734), an inhibitor of the viral RNA-dependent, RNA polymerase with inhibitory activity against SARS-CoV and the Middle East respiratory syndrome (MERS-CoV), was identified early as a promising therapeutic candidate for Covid-19 because of its ability to inhibit SARS-CoV-2 invitro. Knowledge about the potential efficacy of Remdesivir against corona viruses has been restricted to in vitro studies and animal models. However, information related to COVID-19 is rapidly growing. Several clinical trials are ongoing for the management of COVID-19 using Remdesivir. Efficacy of Remdesivir (GS-5734) against Ebola virus has been demonstrated. In the field of Medical Science, concerning the definition of the topological index on the molecular structure and corresponding medical, biological, chemical, pharmaceutical properties of drugs can be studied by the topological index calculation. In this paper, we compute some reverse topological indices namely, the reverse general Randic index, the reverse atom bond connectivity index, the reverse geometric arithmetic index, the reverse forgotten index, the reverse Balaban index and the reverse Zagreb type indices. [ABSTRACT FROM AUTHOR]

Scientists are inventing new materials, for example, a carbon nanotube-based composite created by NASA that bends when a voltage is connected. A carbon nanotube-based material belong to a significant and an extensively investigated compounds in chemical science. It has been derived through engineering mechanism at the molecular scale. The most important of these new materials are carbon nanotubes. They have remarkable electronic properties and many other unique characteristics. Carbon nanosheets are 2-dimensional lattices of carbon nanotubes. To compute and study topological indices of nanostructures is a respected problem in nanotechnology. Topological indices are vital devices for investigating chemical compounds to comprehend the fundamental topology of chemical structures. Ev-degree and ve-degree based topological indices are two novel degrees based indices as of late defined in graph theory. Ev-degree and ve-degree based topological indices have been defined as corresponding to their relating partners. In this paper, we have computed topological indices based on ev-degree and ve-degree for the nanosheet T3[p,q] of H-Naphtalenic nanotube whose cylindrical layer has joinery of C4, C6 and C8 appear alternatively following a trivalent adornment. [ABSTRACT FROM AUTHOR]

The current work applies L9 (33) Orthogonal Array (OA) of Taguchi design to obtain an optimum combination of nature of fuel, speed of engine, and load for DI- CI diesel engine that is alternatively fueled with waste cooking oil (WCO) based pure biodiesel (B100) & 20% blend of biodiesel with neat diesel (B20) with an objective to achieve maximum reduction in smoke and NOx emissions and to enhance the output parameters like engine's heat release, cylinder pressure and brake power with the conceivable dwindling of brake specific fuel consumption of the engine at various load conditions. The optimal input parameters (nature of fuel as B100, speed as 2300 rpm and load as 100%) were specified by the grey relational analysis in such a way that the preferred output results are successfully accomplished. Furthermore, analysis of variance (ANOVA) technique showed that the nature of fuel is the major leading factor with 44.28% impact on the output parameters. The experimental and ANN simulated results at the predicted optimal combination ensured the significant improvements of output response factors, thus validating the use of Grey-Taguchi method in reducing emissions and improving combustion and performance simultaneously. [ABSTRACT FROM AUTHOR]