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82 articles for “molecular structures”
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Study of Electrically Conductive Polymer for Antistatic and Sensor Application
Abstract: Electrically conductive polymers (ECPs) are a unique category of smart materials that integrate the mechanical flexibility and ease of processing characteristic of conventional polymers with the electrical conductivity typically associated with metals or semiconductors. In recent years, they have attracted considerable interest due to their promising potential in advanced technological applications, especially in antistatic coatings and electronic sensing devices. The unique ability of these polymers to conduct electricity arises from …
Published in International Journal of Minerals · Vol. 3, Issue 1, 2026 · pp. 46–51 Read article
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InSilico Analysis and Homology Modeling of Tetrahydroprotoberberine Oxide involved in the Berberine Biosynthesis
Abstract: Objective: Berberine, a bioactive compound found in various plant species, exhibits diverse pharmacological properties with potential applications in pharmaceutical research. The biosynthesis of berberine involves several enzymatic steps, with (S)-tetrahydroprotoberberine oxidase playing a pivotal role. This study aimed to elucidate the structural and functional characteristics of (S)-tetrahydroprotoberberine oxidase to better understand its role in berberine biosynthesis and its potential biotechnological applications. Methods: Using bioinformatics tools and computational methods, the physicochemical …
Published in Emerging Trends in Metabolites · Vol. 1, Issue 1, 2024 · pp. 7–26 Read article
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Advancements in Drug Design Technology and Its Impact on COVID-19 Treatment
Abstract: The deadly coronavirus disease 19 (COVID-19) pandemic has recently spread, raising concerns about global health. The search for novel therapeutic compounds is made more necessary by the persistent problem of the absence of licensed medications or vaccinations. By saving money and time, computer-aided drug design has sped up the process of finding and developing new drugs. The structured-based and ligand-based drug discovery subcategories of computer-aided drug design (CADD) are the …
Published in International Journal of Virus Studies · Vol. 1, Issue 1, 2024 · pp. 1–15 Read article
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Exploring Antimalarial Activity of Chalcone Derivatives through QSAR
Abstract: Background: The core structure of chalcones contains a reactive α,β-unsaturated system within the aromatic rings, which plays a key role in mediating various biological effects. These effects include enzyme inhibition, anticancer activity, anti-inflammatory properties, as well as antibacterial, antifungal, antimalarial, antiprotozoal, and anti-filarial actions.Modifying the structure by introducing substituent groups to the aromatic ring can enhance potency, reduce toxicity, and expand their range of pharmacological actions. Methods: A total of …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 1–6 Read article
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An Extensive Analysis of Computer-Aided Drug Design for Novel Psychotropic and Neurological Substances
Abstract: A comprehensive review of the use of computer-aided drug design (CADD) in the creation of innovative neurologic and neuropsychiatric medications is given in this article. It discusses the challenges in traditional drug discovery approaches and highlights the role of computational methods in accelerating the identification and optimization of drug candidates targeting psychiatric and neurological disorders. The method of finding new drugs has been completely transformed by Computer-Aided Drug Design (CADD), …
Published in International Journal of Brain Sciences · Vol. 1, Issue 2, 2024 · pp. 19–27 Read article
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Interaction of Bioactive Component of Aframomum melegueta on Molecular Docking
Abstract: Computational mimicry of the structure of large complexes created by di- and poly-interaction of molecules has been termed molecular docking. The purpose of molecular docking is the prediction of the three-dimensional structures of interest, this is due to that docking only produces plausible candidate structures. The docking was carried out between the bioactive compounds against 5α-reductase, 3β-hydroxy-steroid dehydrogenase, and 17β-hydroxy-steroid dehydrogenase of returned binding energy, BE (kcal/mol) between -5.9 and …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 51–60 Read article
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Integrating Network Pharmacology and Molecular Docking to Investigate Boerhavia diffusa for Pancreatic Cancer Treatment
Abstract: Objective: In this study, network pharmacology was applied to determine the therapeutic effects of the bioactive compounds of Boerhavia diffusa. Network pharmacology can unearth the underlying mechanisms between drugs and the disease targets and aids in the discovery of novel medications for complex conditions such as cancer. Methods: To predict the molecular mechanisms of action of Boerhavia diffusa in the treatment of was screened using the GeneCards database. The Venn …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 1, 2024 · pp. 29–49 Read article
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Design, Synthesis, and Spectroscopic Elucidation of 3-Methyl-1-Phenylpyrazol-5-One: A Cheminformatics-Aided Approach to Heterocyclic Drug Scaffolds
Abstract: Pyrazolone, a notable heterocyclic compound, has drawn increasing interest due to its broad pharmacological profile and structural versatility. The synthesis, characterisation, and biological assessment of new pyrazolone derivatives are examined in this work. A comprehensive review of existing synthetic strategies is presented, emphasizing green and efficient methodologies. Novel derivatives were synthesized using varied starting materials and catalytic systems, followed by structural confirmation through spectroscopic analyses, including NMR, IR, and mass …
Published in International Journal of Cheminformatics · Vol. 3, Issue 1, 2025 · pp. 29–40 Read article
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A Comprehensive Review on Pharmacological Properties of Coumarins
Abstract: Coumarins are a diverse group of secondary metabolites found in a variety of plant species (over 1200 different coumarins have been identified from natural sources, especially plants), as well as in fungi and microorganisms. Coumarin is a simple, widely occurring chemical structure in nature, present in many plants, fungi, and bacteria. In recent years, these natural compounds have attracted growing interest from the scientific community due to their broad spectrum …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 2, 2024 · pp. 12–17 Read article
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Crystal Engineering Strategies for Tailoring Mechanical Properties of Structural Materials
Abstract: Crystal engineering has emerged as a promising approach for designing materials with tailored mechanical properties, enabling advancements in various fields such as aerospace, automotive, and construction. This review examines the diverse strategies employed in crystal engineering to manipulate the mechanical behavior of structural materials. One key strategy involves controlling the crystal structure at the atomic level through techniques such as alloying, doping, and phase transformations. Alloying introduces foreign atoms into …
Published in International Journal of Crystalline Materials · Vol. 1, Issue 1, 2024 · pp. 01–06 Read article
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Molecular Docking Analysis of Phytocompounds from Ficus hispida Aagainst Epidermal Growth Factor Receptor Kinase Domain
Abstract: The Epidermal Growth Factor Receptor (EGFR) kinase domain plays a key role in cancer, as it promotes tumour growth and helps cancer cells survive, making it an important focus for developing treatments. Through comprehensive computational analysis, this study investigates the anticancer potential of phytocompounds from Ficus hispida, a medicinal plant renowned for its diverse bioactive compounds, as novel EGFR inhibitors. Molecular docking techniques using Py Rx software were employed to …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 Read article
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Molecular Docking Analysis of Phytocompounds from Ficus hispida Against Epidermal Growth Factor Receptor Kinase Domain
Abstract: The Epidermal Growth Factor Receptor (EGFR) kinase domain plays a key role in cancer, as it promotes tumour growth and helps cancer cells survive, making it an important focus for developing treatments. Through comprehensive computational analysis, this study investigates the anticancer potential of phytocompounds from Ficus hispida, a medicinal plant renowned for its diverse bioactive compounds, as novel EGFR inhibitors. Molecular docking techniques using Py Rx software were employed to …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 48–62 Read article
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In Silico Drug Design for Mycobacterium tuberculosis and Development of Host–Pathogen Interaction Network and Molecular Docking Procedures
Abstract: Objective: A leading cause of illness is the contagious disease tuberculosis (TB), this infection with Mycobacterium tuberculosis complex (MTBC) particularly M. tuberculosis and M. africanum, is what causes tuberculosis. Diverse receptor proteins (mycobacterial proteins) with various 3D structures and functions were evaluated to access the multi-domain antimycobacterial action of ligands. The specific receptor proteins PDB ID: 3PTY, PDB ID: 4OW8, PDB ID: 5KWA, and PDB ID: 3ZXR, were opted for …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 1–19 Read article
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Investigating The Alkalizing Potential of Chandanasava For Restoring Acid-Base Homeostasis in Renal Tubular Acidosis: A Computational and In Silico Pharmacological Study
Abstract: Chandanasava, a traditional Ayurvedic formulation, is recognized for its potential alkalizing properties, which may help restore acid-base homeostasis in conditions such as renal tubular acidosis (RTA). This study aims to investigate the active components of Chandanasava and their interactions with key renal target proteins, Pendrin and Carbonic Anhydrase II, which are essential for maintaining acid-base balance. An in silico approach was utilized to explore the pharmacological potential of the phytochemicals …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 28–52 Read article
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Photoreceptor Dynamics: Light Sensing and Cellular Responses for Photochemistry
Abstract: Photoreceptor dynamics represent a fundamental aspect of photochemistry, encompassing the mechanisms by which biological systems detect and respond to light stimuli. Photoreceptors are specialized proteins that undergo structural and functional changes upon photon absorption, initiating a cascade of molecular events that translate light signals into cellular responses. These proteins are ubiquitous across life forms, including microbial rhodopsins, plant phytochromes, and animal opsins, each finely tuned to specific wavelengths and light …
Published in International Journal of Photochemistry and Photochemical Research · Vol. 3, Issue 2, 2025 · pp. 28–32 Read article
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Integrating Network Pharmacology and Molecular Docking to Assess Rutin’s Pharmacological Properties
Abstract: Objectives: In the present research, the network pharmacology process was applied to determine the underlying mechanism of the pharmacological properties of Rutin. Network pharmacology was utilized to reveal the interactions between medications and the targets of illnesses, and it is capable of completely articulating the complexity between diseases and medications. The identification of diverse drug-target interactions using network pharmacology may be utilized to discover novel medications for difficult conditions like …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 20–33 Read article
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Molecular Docking and Pharmacokinetic Profiling of the Phytocompounds of Jatropha curcas as Antagonist for Salmonella typhi
Abstract: Background: Typhoid is an infection caused by the Gram-negative bacterium, Salmonella enterica serovar typhi. The study assessed the potential use of Jatropha curcas as a typhoid fever therapy alternative to traditional medications. The ability to uncover novel drug indications for currently available medications using in silico methods has increased thanks to the wealth of pharmacological and biological knowledge that is available. Objective: In this study, we assessed the potential inhibitory …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 1, 2023 · pp. 67–81 Read article
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Molecular Dynamics and Therapeutic Architectures of Cannabinoid Receptors: A Comprehensive Review
Abstract: Expanding on these foundations, recent structural biology studies using cryo-electron microscopy have provided high-resolution insights into the conformational dynamics of CB₁ and CB₂ receptors. These findings have enabled a more precise understanding of ligand–receptor interactions, particularly how agonists, antagonists, and reverse agonists stabilize distinct receptor states. Such knowledge is critical for rational drug design, allowing researchers to selectively modulate downstream signaling pathways. For instance, CB₁ receptors primarily couple to Gi/o …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 36–40 Read article
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DFT/Data Guided Predictive Modelling of Absorption Maxima in the OLED Rubrene Derivatives
Abstract: This study investigates the optical properties of rubrene derivatives to develop an accurate predictive model for absorption maxima using computational chemistry and chemoinformatic techniques. We benchmarked various quantum chemical methods, identifying that the M06-2X/aug-cc-pVDZ method in dichloromethane (DCM) provided the strongest correlation with experimental data. Key molecular descriptors such as band gap, ionization potential, and electrophilicity index were calculated and analyzed using principal component analysis (PCA) to identify significant factors …
Published in International Journal of Cheminformatics · Vol. 4, Issue 1, 2026 · pp. 41–56 Read article
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Identification of Secondary Metabolites from Zingiber officinale as Inhibitors for Keap 1-Nrf2 small Molecules through Molecular Docking Techniques
Abstract: Objective: Therapeutic plants aid in treating cancer-based cell signaling pathways and preventing certain risk factors. Zingiber officinale has a variety of anti-inflammatory characteristics also contributing to enhanced immunity, reducing cancer risk and used to target the KEAP NRF2. When overexpressed in response to oxidative stress and DNA damage, elevates the risk of developing multiple cancers. NRF2 cellular sensors, which also control and coordinate their expression aid in defending healthy cells …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 35–48 Read article