Molar Refraction Research Articles

Structural, physical and optical study of calcium modified bismuth borovanadate glasses: V2O5-B2O3-Bi2O3-CaO

Comprehensive research into quaternary glass systems' structural, physical, and optical characteristics was conducted, specifically for glass series 60V2O5-20B2O3-(20-x)Bi2O3-xCaO, where x = 0-20 mol%. Using X-ray diffraction (XRD), their non-crystalline character was confirmed. Scanning electron microscopy (SEM) and Transmission electron microscopy (TEM) were used for morphological study to confirm glass formation. Several techniques were employed to investigate the effects of incorporating CaO on the physical, optical, and structural characteristics of glasses composed of bismuth boro-vanadate. As-prepared glass samples have been analysed to determine how density (ρg), crystalline volume (Vcryst), molar volume (Vm), and oxygen packing density (OPD) changes with composition. Additional determined physical parameters include interionic distance (Ri), Calcium yields field (F), ion concentration of Ca2+ (N), and polaron radius (Rp). DSC thermograms reveal that glass transition temperature (Tg) rises in tandem with the concentration of calcium oxide, demonstrating an improvement in the glass system's thermal stability. FTIR and Raman spectroscopy examination of all glass samples confirmed that V2O5 forms a network with VO5 units. After x = 10 mol%, the proportion of non-bridging oxygens in the glass matrix rises as VO5 units are converted into VO4 units along with the transformation of BO3 units into BO4 units. Bi2O3 is found in glass matrix in BiO6 and BiO3 units. As concentrations of calcium oxide were increased, UV–Visible spectroscopy revealed nonlinear trends in various optical parameters such as optical energy (Eopt), Urbach energy (EU), cut-off wavelength (λC), molar refractivity (RM), metallization criterion, and refractive index (n). The glasses prepared in this study exhibit high-level optical basicity (ranging from 1.164 to 1.238), electronic oxide ion polarizability (3.304–3.869), and metallization criterion (0.249–0.304). These findings point to the possibility that the glasses can be suitable for non-linear optical applications.

Optical properties and radiation shielding performance of tellurite glassy composites: Role of rare earth oxides

In this research, the synthesis, optical parameters, and radiation absorption quantities of 50TeO2–15Na2O—(20-x)PbO—15ZnO—xEu2O3 glasses were reported. The glasses were prepared by the well-known melting and quenching method using high purity chemicals. The glasses were coded as TPEu-0, TPEu-1, TPEu-2, and TPEu-3 for glasses containing 0, 1, 2, and 3 mol% of Eu2O3, respectively. The density of the glasses was determined by the Archimedes method. The optical parameters of the glasses, such as the refractive index n, molar refractivity Rm, molar polarizability αm, reflection loss RL, optical transmission T, metallization criterion M, static dielectric constant εstatic, and optical dielectric constant εoptical were estimated by theoretical methods. The stopping powers and range of electrons, protons, α-particles, and carbon ions in the TPEu-X glasses for particle kinetic energies between 15 keV and 15 MeV were computed using the ESTAR, PSTAR, ASTAR, and STRIM software. In addition, the fast neutron (FN) removal cross section (FNRCS), thermal neutron (TN), and total cross-section (σtot) for the prepared glasses were evaluated theoretically using established models. The estimated optical parameters showed strong relationship with the chemical content of the glasses. Glass density and molar volume increased as Eu2O3 content increased. The Rm, αm, RL, εstatic, and εoptical vary from 16.24 to 17.20 cm3/mol, 6.44 × 10−24 cm3‒17.20 × 10−24 cm3, 0.17–0.19, 5.71–6.55, and 4.71–5.55 respectively, with TPEu-0 and TPEu-1 having the maximum and minimum values, respectively. Generally, the increase in Eu2O3 concentration increased the charged radiation shielding ability of the glasses. The increment in the Eu2O3 content of the glasses brought about an improvement in the thermal and fast neutron absorption probabilities of the glasses.

Multi-combined QSAR, molecular docking, molecular dynamics simulation, and ADMET of Flavonoid derivatives as potent cholinesterase inhibitors

In searching for a new and efficient therapeutic agent against Alzheimer’s disease, a Quantitative structure-activity relationship (QSAR) was derived for 45 Flavonoid derivatives recently synthesized and evaluated as cholinesterase inhibitors. The multiple linear regression method (MLR) was adopted to develop an adequate mathematical model that describes the relationship between a variety of molecular descriptors of the studied compounds and their biological activities (cholinesterase inhibitors). Golbraikh and Tropsha criteria were applied to verify the validity of the built model. The built MLR model was statistically reliable, robust, and predictive (R2 = 0.801, Q2 cv = 0.876, R2 test = 0.824). Dreiding energy and Molar Refractivity were the major factors that govern the Anti-cholinesterase activity. These results were further exploited to design a new series of Flavonoid derivatives with higher Anti-cholinesterase activities than the existing ones. Thereafter, molecular docking and molecular dynamic studies were performed to predict the binding types of the designed compounds and to investigate their stability at the active site of the Butyrylcholinestérase BuChE protein. The negative and low binding affinity calculated for all designed compounds shows that designed compound 1 has a favorable affinity for the 4TPK. Moreover, molecular dynamics simulation studies confirmed the stability of designed compound 1 in the active pocket of 4TPK over 100 ns. Finally, the ADMET analysis was incorporated to analyze the pharmacokinetics and toxicity parameters. The designed compounds were found to meet the ADMET descriptor criteria at an acceptable level having respectable intestinal permeability and water solubility and can reach the intended destinations. Communicated by Ramaswamy H. Sarma

Correlating the Density and Refractive Index of Ternary Liquid Mixtures

Some physical properties of ideal solutions, e.g. the molar volume and the molar refraction, vary linearly with composition. Others can be expressed, either as ratios or as products of two other properties which vary with composition in this way. It is postulated that the non-ideal behaviour of real solutions can be adequately modelled by substituting these linear functions with higher order Scheffé polynomials. A suite of such models is presented for which the parameters are fully determined by knowledge of pure component properties and binary behaviour. Their binary data representation ability, and capacity to predict ternary properties, was tested using density and refractive index data for the acetic acid–ethanol-water ternary system as well as fourteen additional ternary data sets. Model performance was ranked on the basis of the Akaike Information criterion. With respect to predicting ternary density and refractive index behaviour from knowledge of binary data, it was found that lower-order models outperformed higher order models.

The effect of descriptor database selection on the physicochemical characterization and prediction of water-air, octanol-air and octanol-water partition constants using the solvation parameter model

The distribution of neutral compounds in biphasic separation systems can be described by the solvation parameter model using six solute properties, or descriptors. These descriptors (McGowan's characteristic volume, excess molar refraction, dipolarity/polarizability, hydrogen-bond acidity and basicity, and the gas-liquid partition constant on n-hexadecane at 298.15 K) are curated in two publicly accessible databases for hundreds (WSU compound descriptor database) or thousands (Abraham compound descriptor database). These databases were developed independently using different approaches resulting in descriptor values that vary for many compounds. Previously, it was shown that the two descriptor databases are not interchangeable, and the WSU descriptor database consistently demonstrated improved model performance for chromatographic systems where the uncertainty in the dependent variable was minimized by suitable quality control and calibration procedures. In this report we wish to evaluate whether the same conclusions are true for models with a dependent variable containing significant measurement uncertainty. To evaluate this hypothesis, we assembled databases for water-air, octanol-air, and octanol-water partition constants reported by multiple laboratories using various measurement methods. It was found that database selection has little effect on model quality or model predictive capability but significantly affects the assignment of the contribution of individual intermolecular interactions to the dependent variable. The latter information is database specific, and a quantitative comparison of system constants should be restricted to models using the same compound descriptor database.

Physical and optical traits of tellurite glass: effect of bimetallic TiO2/Au nanoparticles

The dependence of TiO2/Au concentrations on the physical and optical properties of glass was investigated thoroughly. Variations in density, molar volume, molar refraction, refractive index, and polarizability with varying TiO2/Au contents were affected by the formation of non-bridging oxygen. The formation of big islands in the atomic force microscopy image signifies the growth of nanoparticles. The decrement in band gap manifests alteration in the glass network mainly the local field around the Er3+ ions. The rise in Urbach energy illustrates disorder in the glass. The beneficial features of the current glass composition may be useful for photonic devices.

Molecular Descriptors and QSAR Models for Sedative Activity of Sesquiterpenes Administered to Mice via Inhalation.

Essential oils are often utilized for therapeutic purposes and are composed of complex structural molecules, including sesquiterpenes, with high molecular weight and potential for stereochemistry. A detailed study on the properties of selected sesquiterpenes was conducted as part of a broader investigation on the effects of sesquiterpenes on the central nervous system. A set of 18 sesquiterpenes, rigorously selected from an original list of 114, was divided into 2 groups i.e., the training and test sets, with each containing 9 compounds. The training set was evaluated for the sedative activity in mice through inhalation, and all compounds were sedatives at any dose in the range of 4 × 10-4-4 × 10-2 mg/cage, except for curzerene. Molecular determinants of the sedative activities of sesquiterpenes were evaluated using quantitative structure-activity relationship (QSAR) and structure-activity relationship (SAR) analyses. An additional test set of six compounds obtained from the literature was utilized for validating the QSAR model. The parental carbonyl cation and an oxygen-containing groups are possible determinants of sedative activity. The QSAR study using multiple regression models could reasonably predict the sedative activity of sesquiterpenes with statistical parameters such as the correlation coefficient r2 = 0.82 > 0.6 and q2 LOO = 0.71 > 0.5 obtained using the leave-one-out cross-validation technique. Molar refractivity and the number of hydrogen bond acceptors were statistically important in predicting the activities. The present study could help predict the sedative activity of additional sesquiterpenes, thus accelerating the process of drug development.

The Sombor Index and Coindex of Chemical Graphs

Topological index plays an important role in the derivation of structural characteristics of compounds, drug discovery and organic synthetic chemistry. In this paper, we study the Sombor indices of some chemical graphs such as polyamidoamine, phthalocyanine, graphene, coronoid systems, carbon nanocones and four random chains. The correlation coefficient and linear regression analysis of the Sombor indices with some physicochemical properties of benzenoid hydrocarbons are discussed, and we find that the enthalpy of vaporization, flash point and molar refractivity are strongly correlated with the Sombor indices.

Viscometric and refractive index study of intermolecular interaction between binary mixtures of terpinolene with o-, m- and p-cresol at 303.15, 308.15 and 313.15 K

Viscosities and refractive indexes  were experimentally measured for binary mixtures of terpinolene with o-, m- and p-cresol for entire composition range at 303.15, 308.15 and 313.15 K and at atmospheric pressure. Deviation in viscosity , excess Gibbs energy of activation for viscous flow , enthalpy  and entropy  of viscous flow, deviation in refractive index , molar refraction  and deviation in molar refraction  were also calculated. Various theoretical viscosity relations such as Dolezalek-Schulze ( , Grunberg-Nissan , Tamura-Kurata  Katti-Chaudhri ( , McAllister relation (  and ), Kendall-Munroe relation, Bingham relation and Arrhenius-Eyring relation were calculated. Similarly, nine theoretical refractive index relations such as Arago-Biot (A-B), Dale-Glastone (D-G), Lorentz-Lorentz (L-L), Eykman (Eyk), Weiner (WR), Heller (Hr), Newton (Nw), Oster (Os) and Eyring-John (E-J) were also calculated with their standard deviation  values. Results were discussed in terms of the presence of intermolecular interactions between the components of binary mixtures.

Volumetric, Acoustic, and Refractive Behavior of Acid Gas Absorbers: N-Vinyl-2-pyrrolidinone and Glycol Ethers (2-(2-Ethoxyethoxy)ethanol, 2-(2-Butoxyethoxy)ethanol, and 2-(2-(2-Methoxyethoxy)ethoxy)ethanol)

Thermophysical properties such as density (ρ), speed of sound (u), and refractive index (nD) for pure N-vinyl-2-pyrrolidinone (NVP) and binary mixtures of NVP with 2-(2-ethoxyethoxy)ethanol (DEGMEE), 2-(2-butoxyethoxy)ethanol (DEGMBE), and 2-(2-(2-ethoxyethoxy)ethoxy)ethanol (TEGMME) have been measured over the whole range of mole fraction from temperature T = (298.15 to 323.15) K and at 0.1 MPa pressure employing an Anton Paar vibrating U-tube density and sound velocity meter (DSA 5000 M) and an Abbemat refractometer, respectively. To quantify the nonideality in these systems, the experimental data has been used to evaluate various acoustical and thermodynamic parameters, such as excess molar volume (VmE), deviation in the speed of sound (Δu), isentropic compressibility (κs), excess isentropic compressibility (κsE), deviation in refractive index (ΔnD), molar refraction (Rm), and polarizability (α). Molecular interactions prevailing in these systems have been explained in terms of variation in the measured and calculated values of physicochemical parameters. The collected thermophysical data can be employed in the optimization and design of a desulfurization/CO2-capture process utilizing the studied solutions. Furthermore, this data can also be utilized for the theoretical model extension as well as in solving many difficult engineering problems such as fluid flow, heat and mass transfer, and energy transformations.

Discovery of New 2-Phenylamino-3-acyl-1,4-naphthoquinones as Inhibitors of Cancer Cells Proliferation: Searching for Intra-Cellular Targets Playing a Role in Cancer Cells Survival.

A series of 2-phenylamino-3-acyl-1,4-naphtoquinones were evaluated regarding their in vitro antiproliferative activities using DU-145, MCF-7 and T24 cancer cells. Such activities were discussed in terms of molecular descriptors such as half-wave potentials, hydrophobicity and molar refractivity. Compounds 4 and 11 displayed the highest antiproliferative activity against the three cancer cells and were therefore further investigated. The in silico prediction of drug likeness, using pkCSM and SwissADME explorer online, shows that compound 11 is a suitable lead molecule to be developed. Moreover, the expressions of key genes were studied in DU-145 cancer cells. They include genes involved in apoptosis (Bcl-2), tumor metabolism regulation (mTOR), redox homeostasis (GSR), cell cycle regulation (CDC25A), cell cycle progression (TP53), epigenetic (HDAC4), cell-cell communication (CCN2) and inflammatory pathways (TNF). Compound 11 displays an interesting profile because among these genes, mTOR was significantly less expressed as compared to control conditions. Molecular docking shows that compound 11 has good affinity with mTOR, unraveling a potential inhibitory effect on this protein. Due to the key role of mTOR on tumor metabolism, we suggest that impaired DU-145 cells proliferation by compound 11 is caused by a reduced mTOR expression (less mTOR protein) and inhibitory activity on mTOR protein.

Structural and optical properties of tungsten-sodium-zinc-borate glass doped α-Fe2O3 nanoparticle

The effect of α-Fe2O3 nanoparticles on the structural, physical, and optical properties of the synthesized glass (45-x) B2O3 + 10WO3 + 20Na2O +25ZnO + xα-Fe2O3 (where x = 0, 0.1, 0.3, 0.5, 0.7, and 1) via melt quenching technique was investigated. XRD and FTIR analysis confirmed the glass's amorphous nature in the absence of peaks in the spectrum and the presence of BO4 and BO3 structural units. The density increases while the molar volume decreases, with increasing dopant content. The FTIR analysis further reveals that the intensity of the B–O–B bond decreases as the α-Fe2O3 content increases, implying that the B–O–B bond in the bond ring isolated to BO3 units transforms into BO4 units. Also, the optical direct and indirect band gap decreases from 3.60 to 2.18 eV and 3.68 to 2.07 eV, respectively. The transmission coefficient decreases from 0.9 to 0.48, while the reflectance loss increases from 0.05 to 0.35 as dopant content increases. Urbach energy, interatomic separation, and metallization decrease, while the refractive index, molar refractivity, electronic polarizability, and dielectric constant increase with increasing dopant concentration. The refractive index based on metallization M(n) and optical band gap based on metallization M (Eopt) decreases from 0.66 to 0.18 and 0.43 to 0.33, respectively. Adding α-Fe2O3 reduced the bandgap energy and transformed the glass insulator qualities into semiconductor properties. The data show that the as-prepared glass is a possible candidate for photonic applications.

Physical, Optical, and Spectroscopic Characteristics of Mixed Alkali Tetraborate Glasses RO–ZnO–Li2B4O7-K2B4O7: Impact of Alkaline Earth Oxides (R = Mg, Ca)

Alkali tetraborate glasses 10RO-30ZnO-xLi2B4O7-(60-x) K2B4O7 (R = Mg, Ca) with x varying from 0 mole% to 60 mole% were synthesized by melt quenching approach at around 1150 °C. Broad and peak less X-ray diffraction spectra confirmed the amorphous nature of synthesized glass samples. Physical and optical properties namely density, molar volume, refractive index, optical band gaps, molar refractivity and Urbach energy values have been reported. The density of the present glass samples improved with increasing x mole% except at the presence of equal amounts of alkali oxides in the glass system. The molar volume decreased continuously with x mole%. Oxygen packing density (OPD) increased with increasing x mole%. The optical energy band gap Eopt values with increasing lithium tetraborate in the glass composition have shown a downward trend, where are refractive index values shown upward. FTIR and Raman studies revealed the variation of BO3 and BO4 units in the glasses with composition is marginal. EPR spectra of copper ions confirmed the existence of Cu2+ ions in the ground state dx 2–y 2 orbital (2B1g). The observed non-linear variations of various properties are attributed to the structural changes caused by mixed alkali effect.

Effectiveness of Sn-addition on optical properties and physicochemical parameters of SnxSb2-xSe3 thin films

This research work is allocated to prepare the novel thin SnxSb2-xSe3 films, TSSe by thermal evaporation procedure at various Sn-content, where 0≤x≤2 at.%. The field-emission scanning electron microscope has been used to investigate the surface nature of these SnxSb2-xSe3 films. X-ray diffraction revealed that all TSSe films disclosed that the films have the polycrystalline nature with the orthorhombic structure without regard to the Sn-content. The optical characteristics of these layers were studied via transmission and reflection spectrophotometric measurements. The Archimedes' principle has been used to measure the density of samples, which was found that its values increase from 5.766 gm/cm3 to 6.136 gm/cm3. Along with, the molar volume decreases from 83.316 cm3/mol to 77.291 cm3/mol. The optical energy gap investigation of thin SnxSb2-xSe3 layers indicated that these layers exposed a direct allowed electronic transition. The optical band-gap energy reduces from 1.191 eV to 1.050 eV, while the band tail width increases from 0.093 eV to 0.155 eV by boosting the Sn-content. Impact of Sn-content on the linear optical parameters also refers to increasing the absorption coefficient, refractive index (from 3.2086 to 3.3317), molar refraction (from 0.756 to 0.771), the interaction strength between the electrons and photons (from 2.439 to 4.065). On the contrary, the steepness parameter, reflection factor, and electronic polarizability decrease as Sn-percentages increase from 0.0 to 2.0 at%. In addition, many other parameters have been discussed, like the optical conductivity, the real and imaginary parts of the dielectric indices, some nonlinear optical parameters, and the semiconductor-type of these films, which detect that they are p-type semiconductors. The investigated parameters and properties showed that these films can be used in many optical applications, like solar cells, photodetectors, batteries, memory devices, and others.

Efficient High-Refractive-Index Azobenzene Dendrimers Based on a Hierarchical Supramolecular Approach.

Real-time manipulation of light in a diffractive optical element made with an azomaterial, through the light-induced reconfiguration of its surface based on mass transport, is an ambitious goal that may enable new applications and technologies. The speed and the control over photopatterning/reconfiguration of such devices are critically dependent on the photoresponsiveness of the material to the structuring light pattern and on the required extent of mass transport. In this regard, the higher the refractive index (RI) of the optical medium, the lower the total thickness and inscription time can be. In this work, we explore a flexible design of photopatternable azomaterials based on hierarchically ordered supramolecular interactions, used to construct dendrimer-like structures by mixing specially designed sulfur-rich, high-refractive-index photoactive and photopassive components in solution. We demonstrate that thioglycolic-type carboxylic acid groups can be selectively used as part of a supramolecular synthon based on hydrogen bonding or readily converted to carboxylate and participate in a Zn(II)-carboxylate interaction to modify the structure of the material and fine-tune the quality and efficiency of photoinduced mass transport. Compared with a conventional azopolymer, we demonstrate that it is possible to fabricate high-quality, thinner flat diffractive optical elements to reach the desired diffraction efficiency by increasing the RI of the material, achieved by maximizing the content of high molar refraction groups in the chemical structure of the monomers.

In silico assessment of risks associated with pesticides exposure during pregnancy

Novel Quantitative Structure-Activity Relationship (QSAR) models of compounds' placenta (PL) permeability expressed as their log FM (fetus-to-mother blood concentration) values or binary PL1/0 (crossing/non-crossing) score were generated using a number of statistical tools: Multiple Linear Regression, Boosted Trees, Principal Component Analysis and Artificial Neural Networks, on the basis of molecular descriptors calculated by Mordred software and selected using Partial Least Squares (PLS) analysis. It was established that the most important predictor of both log FM and the binary PL1/0 score is Lipinski – a binary variable reflecting the compounds' ability to satisfy the criteria of drug-likeness according to the Lipinski's “Rule of 5”. The quantitative (log FM) and qualitative (PL1/0) models of PL permeability were applied to 345 pesticides from different chemical families (triazines, carbamates, pyrethroids, organochlorine, organophosphorus and miscellaneous compounds). The ability of studied pesticides to cross the placenta was assessed; the basic physico-chemical parameters responsible for good or poor placenta transport of pesticides were identified and the relationships between the pesticides' PL permeability, blood-brain barrier (BBB) transfer and gastro-intestinal (GI) absorption were investigated. It was found (on the basis of logistic regression analysis) that the probability of a compound crossing the placenta (PL1) is inversely correlated with its lipophilicity and molar refractivity and positively correlated with the total count of oxygen and nitrogen atoms.

QSPR Modeling with Curvilinear Regression on the Reverse Entropy Indices for the Prediction of Physicochemical Properties of Benzene Derivatives

Reverse entropies are the molecular descriptors that describe the structures of chemical compounds. They are used in isomer discrimination, structure-property relationship, and structure-activity relations. In this study, the QSPR models were designed using the reverse degree-based entropies to predict the physical properties of benzene derivatives. The relationship analyses between the physicochemical properties and the reverse entropies were done by using the curvilinear regression method. A Maple software based algorithm was designed to make the computation of reverse degree-based entropies easy. Analysis was performed using SPSS software. We analyzed that physical properties such as critical pressure, critical temperature, critical volume, Gibb’s energy, LogP, molar refractivity, and Henry’s law can be estimated by the QSPR model using reverse entropies. All the results were highly positive and significant.

An estimation of physicochemical properties of heart attack treatment medicines by using molecular descriptor's

A topological index is a numerical quantity associate with a graph describes its topology by applying molecular structure of a chemical compound, we obtain its properties theoretically. The chemical structures of anti-heart attack drugs are investigated and analyzed by using the several degree-based topological indices. Heart attacks, also known as myocardial infarctions, are extremely prevalent in the world. In the QSAR model, degree-based topological indices computed through the edge partitioning approach, while correlation coefficients determined by a linear regression model and line graphs used to compare the correlations. The statistical analysis of various characteristics including boiling point, vapor pressure, enthalpy, flash point, molar refraction, surface tension, and molar volume in anti-heart attack medicines, suggests a strong correlation with topological indices which signify the importance of all computations. All positive correlation values indicate a direct correlation to the molecular descriptors. The characteristics of the anti-heart attack medicines computed by our simple mathematical method are better as compare to experimental values of the heart attack drugs obtained with time-consuming and expensive laboratory experiments.

Optical and structural analysis of tellurite matrices with different modifiers

In the present work, tellurite glasses were investigated. Five glass compositions were used: 70 TeO2 + 18 ZnO +12 X mol% with (x = Li2CO3, Na2CO3, K2CO3, PbO and Bi2O3). Density, molar volume, molar refractivity, polarizability and metallization with different modifiers were determined. Structural changes due to the presence of different modifiers were observed by Raman measurements of functional groups such as trigonal TeO4 (tbp), trigonal TeO3 (tp) bipyramid, Te–O–Te bonds, oxygen (BO) and nonbridged oxygen (NBO) bonds. The effects of modifiers on the optical energy gap (Eopt) and refractive index were also presented and discussed.

QSPR Analysis of Some Drug Candidates Investigated for COVID-19 via New Topological Coindices

The COVID-19 outbreak has appeared as a matchless global threat against all humanity. Even the most developed countries have been shocked by the adversities of the COVID-19 pandemic affecting social life, especially human health. All over the world, researchers still have been studying to develop new medicines the combat outbreak. A topological index can be thought of as the conversion of a chemical structure to a real number. Topological indices are often used to provide information about the physicochemical properties and biological properties of molecules. Topological coindices are the numeric values, obtained by the complement graph of a molecular structure, which is used in Quantitative Structure Property/Activity Relationship (QSPR/QSAR) studies to evaluate the physicochemical and biological properties of compounds. In this study, we construct some new topological coindices and define the concept of CoNM -polynomial. Owing to these polynomials we pass the difficulty of calculating the topological coindices. The computing process is done for the molecular graph structure of fixed analogs of Lopinavir, Favipiravir and Ritonavir. Afterward, obtained values are evaluated in QSPR modeling via linear and quadratic regression analysis to examine some physicochemical properties of the analog medicines such as enthalpy of vaporization (E), flash point (FP), molar refractivity (MR), polarizability (P), surface tension (T), molar volume (MV).