Computational Structural Analysis Research Articles

Computational molecular structure analysis, electronic properties (HOMO-LUMO, MEP), Hirshfeld surface analysis and third order nonlinear optical profiling of ninhydrin derivative with Z-scan studies

4b,7,9b-trihydroxy-4bH-benzo[d]indeno[1,2-b]furan-10(9bH)-one (THBIFO) single crystals were grown by slow evaporation solution growth technique. The defects free THBIFO single crystal was characterized by single crystal X-ray diffraction (SXRD) analysis and showing the lattice parameters and space group. Through hirshfeld surface analysis, the different inter and intra molecular contacts present within the crystal were visualized, and their percentage contribution was quantified using the 2D finger print plot. FT-IR spectral studies have elucidated the presence of different functional groups present in the THBIFO crystal. The molecular electrostatic potential (MEP), molecular geometrical parameters, frontier molecular orbital and TD-DFT calculation of the THBIFO crystal were theoretically investigated by Density Function Theory calculations. From the photoluminescence experiment at 591 nm excitation wavelength, the violet emission spectrum was observed. NLO properties were also validated by the results of the Z-scan technique.

Evaluation of elastin fibres in young and aged eyelids and abdominal skin using computational 3D structural analysis.

BackgroundAging‐related degeneration of elastic fibres causes skin wrinkles and loss of elasticity. A correlation has been reported between dermal elastic fibre degradation and wrinkles. However, the mechanism of wrinkle formation is complex and unclear. To establish methods for treating wrinkles, it is necessary to understand the aging‐related morphological alterations underlying elastin fibre degradation or disappearance.ObjectivesTo image and analyse aging‐related three‐dimensional (3D) morphological alterations of elastic fibres in the eyelid and abdominal skin.MethodsExcised human eyelid and abdominal skin tissues were examined. The structure of elastic fibres in the skin tissues was examined via nuclear, tropoelastin and fibrillin‐1 immunostaining. Then, 3D imaging was performed using a confocal laser microscope and tissue decolourization technology. Images were analysed using a computational method.ResultsThe decolourization technology made it possible to image elastin fibres in 3D, and we devised a method for analyzing the elastin fibre structure using computational methods. It was quantitatively shown that the eyelid skin has a more complex fibrous structure than the abdomen, and the fibres became curved, shortened and thickened with age.ConclusionsWe provide a novel 3D analysis method for elastin fibres and report age‐related alterations in elastin fibre structure in the human eyelid and abdominal skin. This method contributes to the understanding of elastin fibre degeneration in more detail than conventional methods. Applying this 3D analysis method to skin tissues will contribute to a better understanding of age‐related changes in fibres and to the development of novel wrinkle treatments.

Completeness and Consistency in Structural Domain Classifications.

Domain classifications are a useful resource for computational analysis of the protein structure, but elements of their composition are often opaque to potential users. We perform a comparative analysis of our classification ECOD against the SCOPe, SCOP2, and CATH domain classifications with respect to their constituent domain boundaries and hierarchal organization. The coverage of these domain classifications with respect to ECOD and to the PDB was assessed by structure and by sequence. We also conducted domain pair analysis to determine broad differences in hierarchy between domains shared by ECOD and other classifications. Finally, we present domains from the major facilitator superfamily (MFS) of transporter proteins and provide evidence that supports their split into domains and for multiple conformations within these families. We find that the ECOD and CATH provide the most extensive structural coverage of the PDB. ECOD and SCOPe have the most consistent domain boundary conditions, whereas CATH and SCOP2 both differ significantly.

유동-구조 연계 해석기법을 적용한 대형 산업용 도어의 거동 해석

In this study, the deformation of a large industrial door subjected to wind load was investigated through computational fluid dynamic and structural analyses. The model for the structural analysis was simplified by considering the PVC curtain and wind bar in the shape of the actual door. The pressure distribution acting on the front of the door was obtained from computational fluid dynamic analysis and the deformation of the door was obtained from structural analysis. According to the results, the pressure distribution was not uniform on the front of the door and varied depending on the location. The distribution of the deflection in the wind bar was obtained and it was found that the position of the maximum deformation occurred slightly above the center of the door. Finally, the deformation of the door could be predicted by analyzing the deflections of the wind bar subjected to different wind speeds through regression analysis.

CFD analysis of combustion and emission characteristics of primary reference fuels: from transient Diesel spray to heavy-duty engine

The pre-blending of low- and high-reactivity fuels for a single direct injection system has been proven to be an effective way to control the reactivity of mixtures in compression ignition engines, having the potential to simultaneously reduce fuel consumption and pollutant emissions. However, there is not much knowledge about the complex physical–chemical phenomena in the turbulent sprays with fuels having widely different auto-ignition qualities, although this information is critical for the design and development of cleaner combustion systems based on this concept. For this reason, a computational analysis of ignition behavior, flame structure, and soot production for reacting sprays with five primary reference fuels (PRFs), from PRF0 (n–heptane) to PRF80 (20% n–heptane, 80% iso-octane) with 20% increment in iso-octane mass fraction, was first performed using the Tabulated Flamelet Progress Variable (TFPV) approach based on the tabulation of diffusion flamelets for different scalar dissipation rates. The temporal and spatial features of the flame structure and soot formation for different fuels were investigated with the so-called intensity-axial distance-time (IXT) plots. Then, ten PRFs, from RRF0 to PRF90 with 10% increment in iso-octane mass fraction, were investigated and compared in a heavy-duty Diesel engine operating at the conventional high-temperature, short-ignition delay (HTSID) condition. The injection timing was altered from −5 to −13 ° ATDC to optimize the combustion phase and engine performance for different fuels. The results showed that PRF70 exhibited the best performance at the tested condition, which reduced the soot mass to 5% of the baseline value without sacrificing fuel efficiency.

Identification of a Rare Exon 19 Skipping Mutation in ALMS1 Gene in Alström Syndrome Patients From Two Unrelated Saudi Families.

Background: Alström syndrome (AS) is a very rare childhood disorder characterized by cardiomyopathy, progressive hearing loss and blindness. Inherited genetic variants of ALMS1 gene are the known molecular cause of this disease. The objective of this study was to characterize the genetic basis and understand the genotype–phenotype relationship in Saudi AS patients.Methods: Clinical phenotyping and whole-exome sequencing (WES) analysis were performed on six AS patients belonging to two unrelated consanguineous Saudi families. Sanger sequencing was performed to determine the mode of inheritance of ALMS1 variant in first-degree family relatives and also to ensure its rare prevalence in 100 healthy population controls.Results: We identified that Alström patients from both the families were sharing a very rare ALMS1, 3′-splice site acceptor (c.11873−2 A>T) variant, which skips entire exon-19 and shortens the protein by 80 amino acids. This disease variant was inherited by AS patients in autosomal recessive mode and is not yet reported in any population-specific genetic databases. AS patients carrying this mutation showed heterogeneity in clinical presentations. Computational analysis of the mutant centroid structure of ALMS1 mRNA revealed that exon-19 skipping enlarges the hairpin loop and decreases the free energy, eventually affecting its folding pattern, stability, and function. Hence, we propose c.11873–2A as an AS causative potential founder mutation in Saudi Arabia because it is found in two families lacking a common lineage.Conclusions: We conclude that WES analysis potentially helps in clinical phenotyping, early diagnosis, and better clinical management of Alström patients showing variable clinical expressivity.

A bioinspired MAV with nanocomposite wings and flexure joints: design and structural dynamic analysis

ABSTRACT A bioinspired tethered MAV model is designed, constructed and studied for structural dynamic characteristics using novel materials and methods. The model consists of two flapping wings, a compliant flapping mechanism, and a supporting chassis. Large size insects such as dragonfly and cicada are considered as inspiration for the designing purposes. The wings and mechanism designed in this study are a simplified form of the natural counterparts. These idealized bioinspired structures are first studied for structural dynamic characteristics using finite element methods. Carbon nanotubes/polypropylene (CNTs/PP) nanocomposite stiffeners and a thin LDPE membrane are used to realize the designed wing model. The use of this novel material composition resulted in a lightweight, thin, and flexible wing capable of large amplitude passive bending-twisting motion. For constructing the flapping mechanism, a novel compliant mechanism is fabricated and attached with a piezoelectric actuator of cantilever form. The compliant mechanism is designed with CNTs/PP nanocomposite flexure joints supported using rigid carbon fiber/epoxy composite linkages. The fabrication of wing stiffeners and mechanism flexures from lab developed CNTs/PP nanocomposite materials is carried out using laser micromachining based manufacturing technique. The complete MAV model is constructed by assembling the wings and mechanism with a carbon fiber/epoxy composite chassis. The final assemblage is a two-winged MAV model of a total mass, body length, and wingspan of 0.6 1g, 60.46 mm, and 90.14 mm, respectively. An external customized power supply is developed and used with a microcontroller to actuate the flapping mechanism and wings during experiments. The computational structural analysis showed that no resonance occurs at the mechanism, all the first four fundamental modes are at the wings. This is advantageous for accurate and efficient motion transmission to the wings. The model generates large-amplitude wing deflections with a very small amplitude input excitation from the actuator - useful for higher aerodynamic performance. Experimentally, the structural dynamic analysis of the MAV model is carried out using an in-house high-speed 3D digital image correlation (DIC) technique, which reveals that the wings generate bending dominated deforming shape with marginal twisting and positive camber (during downstroke). Structural dynamic results from computations are in good agreement with the experiments that validates both of the approaches for further advancements in the developed MAV model. Overall outcome of the current work is a simplified biomimetic MAV design, a potential candidate for developing mechanically efficient MAV models.

Bending behavior of octet-truss lattice structures: Modelling options, numerical characterization and experimental validation

Selective Laser Melting (SLM) technology has undergone significant development in the past years providing unique flexibility for the fabrication of complex metamaterials such as octet-truss lattices. However, the microstructure can exhibit significant variations due to the high complexity of the manufacturing process. Consequently, the mechanical behavior, in particular, linear elastic response, of these lattices is strongly dependent on the process-induced defects, raising the importance on the incorporation of as-manufactured geometries into the computational structural analysis. This, in turn, challenges the traditional mesh-conforming methods making the computational costs prohibitively large. In the present work, an immersed image-to-analysis framework is applied to efficiently evaluate the bending behavior of AM lattices. To this end, we employ the Finite Cell Method (FCM) to perform a three-dimensional numerical analysis of the three-point bending test of a lattice structure and compare the as-designed to as-manufactured effective properties. Furthermore, we undertake a comprehensive study on the applicability of dimensionally reduced beam models to the prediction of the bending behavior of lattice beams and validate classical and strain gradient beam theories applied in combination with the FCM. The numerical findings suggest that the octet-truss lattices exhibit size effects, thus, requiring a flexible framework to incorporate high-order continuum theories.

Microsecond-timescale MD simulation of EGFR minor mutation predicts the structural flexibility of EGFR kinase core that reflects EGFR inhibitor sensitivity

Approximately 15–30% of patients with lung cancer harbor mutations in the EGFR gene. Major EGFR mutations (>90% of EGFR-mutated lung cancer) are highly sensitive to EGFR tyrosine kinase inhibitors (TKIs). Many uncommon EGFR mutations have been identified, but little is known regarding their characteristics, activation, and sensitivity to various EGFR-TKIs, including allosteric inhibitors. We encountered a case harboring an EGFR-L747P mutation, originally misdiagnosed with EGFR-del19 mutation using a routine diagnostic EGFR mutation test, which was resistant to EGFR-TKI gefitinib. Using this minor mutation and common EGFR-activating mutations, we performed the binding free energy calculations and microsecond-timescale molecular dynamic (MD) simulations, revealing that the L747P mutation considerably stabilizes the active conformation through a salt-bridge formation between K745 and E762. We further revealed why several EGFR inhibitors, including the allosteric inhibitor, were ineffective. Our computational structural analysis strategy would be beneficial for future drug development targeting the EGFR minor mutations.

Computational method and program for generating a porous scaffold based on implicit surfaces

Background and objectiveThe triply periodic minimal surface (TPMS) method effectively mimics the porous scaffold for tissue engineering with continuous topology, pore interconnections, and high surface area to volume ratio. However, the process to generate a three-dimensional (3D) mesh of porous structure from the mimicked organs is complicated for biologists and sometimes requires various software. Herein, we present the standalone program called "Scaffolder" for generating the porous topology from the user-input 3D model to the open-source community. MethodsThe 3D mesh of a porous scaffold was used by the proposed method and dual-marching cubes algorithm. Afterward, the mesh was sliced into the contours to examine pore sizes by Feret diameter and Gilbert–Johnson–Keerthi distance. The relationships between the program parameters (i.e., grid size, angular frequency, and iso-level) and scaffold properties (i.e., pore size, porosity, and surface area ratio) were investigated. ResultsThe developed program can generate and evaluate a porous scaffold. The median (IQR) absolute errors in grid size of 200, 300, 400, and 500 divisions were 1.92 (0.35-3.80), 1.00 (0.18-2.22), 0.53 (0-1.37), and 0.24 (0-0.74), respectively. Spearman's correlation showed the impact of angular frequency and iso-level on the pore size, porosity, and surface area of the generated scaffold (p<0.05). ConclusionsThis study enables researchers to rapidly design the 3D mesh of porous scaffold design, evaluate scaffold properties, and customize the implicit function for various applications, especially in tissue engineering and computational structural analysis.

The CFD-Based Simulation of a Horizontal Axis Micro Water Turbine

A horizontal axis micro water turbine generator has been designed for use as a source of power generation where the reservoir construction has only a low head. It uses the natural flow rate of water to generate a specific power output. The power is, however, limited by the flow rate of water which has to be sufficient to keep operating a suitable number of revolutions per minute for the blades. Tis research aimed to introduce a new blade can be disassembled and modular on the wheel blade and developing for optimum design of the horizontal axis micro water turbine generator. A 3D model of the wheel blade in the horizontal axis micro water turbine generator was created by using Autodesk Inventor Professional 2018 software. Computational Fluid Dynamics (CFD) analysis and structural Finite Element Analysis (FEA) are presented in this paper. CFD analysis was performed to obtain the velocity and pressure difference between the concave and convex regions of the wheel blade while FEA was used to obtain the structural response of the wheel blade due to the water velocity load applied in terms of stresses and displacements.

A newly synthesized small molecule: the evaluation against Alzheimer's Disease by in silico drug design and computational structure analysis methods

The submitted study reports the synthesis, crystal structure determination by the spectroscopic and non-spectroscopic methods, comparison of computational and experimental results, enclosure of the intermolecular interactions, comprehensive surface analysis by Hirshfeld method and electrostatic potential map, the examination of the electronic properties by Frontier Molecular Orbital (FMO) theory and Ultraviolet-Visible (UV-Vis) methods of an organic-structured molecule: (E)-1-(5-nitro-2-(piperidin-1-yl)phenyl)-N-(m-tolyl) methanimine. Drug-likeness properties such as Lipinski's rule of five, Adsorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) have been investigated by in silico web-based tools like SwissADME and ADMETlab. Besides the said, the determination studies of biological targets of the compound have also been carried out by in silico techniques. It has been found that the compound may be a substrate against both i) neurogenerative disease-related: microtubule-associated protein tau and ii) myotonic dystrophy-related: muscleblind like protein 1 targets. In this concept, the ligand's binding efficiency to the tau protein has been determined by in silico molecular docking tools such as AutoDock 4.2 and Molecular Graphics Laboratory (MGL) tools. The found results have shown that the compound is in harmony with Lipinski and others (Ghose, Veger, Egan, Muegge), which determine a compound's drug-likeness properties, with zero deviation. According to the results found by The Brain Or IntestinaL EstimateD (BOILED‐Egg) permeation method, the compound is active in both gastrointestinal absorption and Blood-Brain Barrier (BBB) crossing. We have found the lowest binding energy value determined by molecular docking is -5.28 kcal/mol. The title compound can be an inhibitor against tau aggregation to combat neurodegenerative diseases. But it needs further studies to verify the predictions said via both advanced in silico methods and in vitro and in vivo studies.

Valine-279 Deletion-Mutation on Arginine Vasopressin Receptor 2 Causes Obstruction in G-Protein Binding Site: A Clinical Nephrogenic Diabetes Insipidus Case and Its Sub-Molecular Pathogenic Analysis.

Congenital nephrogenic diabetes insipidus (CNDI) is a genetic disorder caused by mutations in arginine vasopressin receptor 2 (AVPR2) or aquaporin 2 genes, rendering collecting duct cells insensitive to the peptide hormone arginine vasopressin stimulation for water reabsorption. This study reports a first identified AVPR2 mutation in Taiwan and demonstrates our effort to understand the pathogenesis caused by applying computational structural analysis tools. The CNDI condition of an 8-month-old male patient was confirmed according to symptoms, family history, and DNA sequence analysis. The patient was identified to have a valine 279 deletion–mutation in the AVPR2 gene. Cellular experiments using mutant protein transfected cells revealed that mutated AVPR2 is expressed successfully in cells and localized on cell surfaces. We further analyzed the pathogenesis of the mutation at sub-molecular levels via long-term molecular dynamics (MD) simulations and structural analysis. The MD simulations showed while the structure of the extracellular ligand-binding domain remains unchanged, the mutation alters the direction of dynamic motion of AVPR2 transmembrane helix 6 toward the center of the G-protein binding site, obstructing the binding of G-protein, thus likely disabling downstream signaling. This study demonstrated that the computational approaches can be powerful tools for obtaining valuable information on the pathogenesis induced by mutations in G-protein-coupled receptors. These methods can also be helpful in providing clues on potential therapeutic strategies for CNDI.

Assessing the Structure of Protic Ionic Liquids Based on Triethylammonium and Organic Acid Anions.

We present a computational analysis of the short-range structure of three protic ionic liquids based on strong organic acids: trifluoracetate, methanesulfonate, and triflate of triethylammonium. Accurate ab initio computations carried out on the gas-phase dimers show that the protonation of triethylamine is spontaneous. We have identified the anion-cation binding motif that is due to the presence of a strong hydrogen bond and to electrostatic interactions. The strength of the hydrogen bond and the magnitude of the binding energy decrease in the order trifluoroacetate ≳ methanesulfonate > triflate. The corresponding simulations of the bulk phases, obtained using a semiempirical evaluation of the interatomic forces, reveal that on short timescales, the state of the three liquids remains highly ionized and that the gas-phase cation-/anion-binding motif is preserved while no other peculiar structural features seem to emerge.

Computational design and static-structural analysis of a small-scale turbojet propulsive engine for an unmanned aerial vehicle

This study focused on the computational design and static structural analysis of a small-scale turbojet engine (SSTE) that can power an unmanned aerial vehicle with a thrust of 50 N at a speed of 8000 rpm. SOLIDWORKS 2018 was used to design the CAD geometry of the SSTE, and to carry out a CFD analysis on the compressor to determine the pressure distribution across the compressor and the compressor pressure ratio. The obtained pressure ratio was further used to carry out a structural analysis of the SSTE with emphasis on the turbine component using ANSYS static structural module. This analysis was done to determine the level of deformation of the chosen design material (stainless steel grade 310), the maximum and minimum stresses, factor of safety, and its fatigue life. Design and CFD results obtained shows that the design as well as the pressure distribution in the compressor is reliable. The 50N small scale turbojet engine showed higher optimum performance from structural design and evaluation when compared to that of the 70N thrust jet cat model. Results of the structural analysis shows that the turbine blades will experience minimum and maximum deformation of 0 m and 2.2543×10−5 m at the leading edges and trailing edges of the blade chord respectively. Also, maximum and minimumstresses will occur at 1.0632×105 Pa and 6.7192×107 Pa respectively. Conversely, the factor of safety was within 3.0807 to 15 which show that the design is adequate. Additionally, considering the fatigue life, the SSTE is bound to fail completely at approximately 1.929×107 months. Therefore, the SSTE with the materials suggested above is capable ofpropelling an unmanned aerial vehicle considering the results obtained.&#x0D; Keywords: Computational, static-structural, turbojet, UAV, design

Structural Optimization of Frame of the Multi-Rotor Unmanned Aerial Vehicle through Computational Structural Analysis

Because of the flexible working nature, the Multi-Rotor Unmanned Aerial Vehicle (MR-UAV) has been implemented in all kinds of real-time complicated problems. Due to this huge implementation, flawless UAVs have been required and used everywhere. Even though flawless UAVs have emerged, some of the domains in UAVs need to be analysed thoroughly to evolve UAVs without life affecting factors. This work deals with such kind of domain, which is a multi-objective investigation on MR-UAV’s airframe. In which, five different prime MR-UAV’s airframes are constructed, modelled, and computationally solved for three major composite materials and one conventional material. The important selection factors involved in this multi-objective optimization are low-stress induction, less deformation, and high lifetime. The short-listed five platforms of this structural optimization are the “X” frame, “I” frame, “K” frame, “Z” frame, and “+” frame. All these frames are computationally investigated with incorporate the following materials and their relevant mechanical properties: GFRP (Glass Fiber Reinforced Polymer), CFRP (Carbon Fiber Reinforced Polymer), KFRP (Kevlar Fiber Reinforced Polymer), and Aluminium Alloy. Apart from these fundamentals, the involvement of tools and their justifications are played a predominant role in this work. The major tools contributed are CATIA for modelling, ANSYS Workbench for Structural computations. The grid convergence test has been organized in a good manner to validate involved computational procedures. Finally, the suitable MR-UAV”s airframe and it opts material are obtained based on the multi-objective selection factors.

Fiber Oriental Optimization on Glass Fiber Reinforced Polymer Composite in Multi Objective Perspective based on Computational Structural Analysis

Multi-perspective analyses on Glass Fiber Reinforced Polymer (GFRP) are a major concern of this work, in which bending and tensile loads focally applied. GFRPs are good composites, which have been developed to handle critical loads in an effectual manner with low price consumption. Instead of external research, this work focused to work on the optimization of the internal component of GFRPs. The component shortlisted for this research is reinforcement and its orientational angles. From the literature survey, 38 different orientational models are generated for the flexural tests, and 22 different orientational models are created for tensile tests. Three primary fibers are used for this optimization, which are E-Glass-UD, E-Glass-Wet, and S-Glass-UD. Commonly, Epoxy resin is used as a matrix for all the tests. The inputs of these computational simulations are External peak loads, which are estimated from experimental tests. The computational procedures are verified with Grid convergence test and analytical approach based validations. Finally, the structural analyses are computed and thereby models are optimized for both flexural and tensile loading conditions. Model 27 is reached the first position under flexural load and Model 1 is obtained the first position under tensile load based on low stiffness. In addition to that, Model 20 is also performed better than other models under flexural loads.

Structure-function relationships in the feto-placental circulation from in silico interpretation of micro-CT vascular structures

A well-functioning placenta is critical for healthy fetal development, as the placenta brings fetal blood in close contact with nutrient rich maternal blood, enabling exchange of nutrients and waste between mother and fetus. The feto-placental circulation forms a complex branching structure, providing blood to fetal capillaries, which must receive sufficient blood flow to ensure effective exchange, but at a low enough pressure to prevent damage to placental circulatory structures. The branching structure of the feto-placental circulation is known to be altered in complications such as fetal growth restriction, and the presence of regions of vascular dysfunction (such as hypovascularity or thrombosis) are proposed to elevate risk of placental pathology. Here we present a methodology to combine micro-computed tomography and computational model-based analysis of the branching structure of the feto-placental circulation in ex vivo placentae from normal term pregnancies. We analyse how vascular structure relates to function in this key organ of pregnancy; demonstrating that there is a ‘resilience’ to placental vascular structure–function relationships. We find that placentae with variable chorionic vascular structures, both with and without a Hyrtl’s anastomosis between the umbilical arteries, and those with multiple regions of poorly vascularised tissue are able to function with a normal vascular resistance. Our models also predict that by progressively introducing local heterogeneity in placental vascular structure, large increases in feto-placental vascular resistances are induced. This suggests that localised heterogeneities in placental structure could potentially provide an indicator of increased risk of placental dysfunction.

Experimentally validated constitutive model for NiTi-based shape memory alloys featuring intermediate R-phase transformation: A case study of Ni48Ti49Fe3

An important group of NiTi-based alloys employed in applications exhibits an intermediate R-phase transformation, which substantially modifies the material's thermomechanical response. Finite element analysis of products from such alloys requires a constitutive model covering the two-stage transformation sequence in its full thermodynamic nature. We propose an enhanced constitutive model for NiTi-based alloys, which incorporates R-phase as a distinctive phase with loading-dependent transformation strain. We validate the model on a newly acquired extensive experimental dataset on the thermomechanical response of Ni48Ti49Fe3 shape memory alloy and illustrate the capabilities of its implementation into finite element software on a computational structural analysis of a tightening ring.

A computational study of intercalation of streptozotocin (STZ) into DNA base pairs.

Deoxyribonucleic acid (DNA) drug intercalation is a well-known phenomenon for the treatment of cancer. Streptozotocin (STZ) is a drug agent containing toxic properties that make it good in the pancreatic cancer. The main objective of this study is the intercalation of the anticancer drug into the stacked base pair of DNA sequence with ATGC using a density functional theory (DFT) code named as ADF-Molecule. ADF code implements DFT using the Slater-type orbitals (STO) for computational analysis of atomic and molecular structures. All the calculations were carried out with the GGA and hybrid exchange correlation functional with TZ2P basis sets. It was captivatingly studied that during the intercalation process, the bonds between the DNA base pairs broken. Moreover, during the process of intercalation, the free radicals are considered responsible for disturbance in the base configurations. It was determined that the disturbances that occurred in the base pairs lead to discontinuity in the replication of that particular sequence in the DNA strand.