Search
118 articles for “ligand”
-
Molecular Pharmacokinetics and Structural Docking of Phenolic Acids for Targeting NF-κB Pathway Components in Inflammation and Fibrosis: A Computational Approach Toward Therapeutic Discovery
Abstract: Inflammation and Fibrosis are critical pathological processes associated with various chronic diseases, often mediated by the nuclear factor kappa-light-chain-enhancer of activated B cells (NF-κB) signaling pathway. This study investigates the therapeutic potential of phenolic acids as modulators of the NF-κB pathway, aiming to identify novel ligands that can effectively interact with key components of this signaling cascade. A comprehensive computational approach was employed, utilizing molecular docking, pharmacological screening, and post-docking …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 1, 2025 · pp. 14–31 Read article
-
Melanoma Skin Cancer Detection Using Deep Learning
Abstract: Cancer as one of the major diseases rank in the World is still very challenging to diagnose and treat hence need for the technological advancements. Chemotherapy, radiation, as well as surgery therapies have several drawbacks including non-selective action, damage to healthy tissues, and multi-drug resistance. Smart nano-theranostics, an advanced integration of nanotechnology with diagnostic and therapeutic modalities, offers a next-generation approach for precision oncology. Thus, the development of multifunctional nanoparticles …
Published in Research and Reviews: Journal of Oncology and Hematology · Vol. 14, Issue 2, 2025 Read article
-
Pharmacokinetic Profiling and Molecular Docking of Carvacrol and Structural Analogs: Targeting Quorum Sensing Proteins to Disrupt Biofilm-Mediated Antimicrobial Resistance in Multidrug-Resistant Bacterial Pathogen
Abstract: Antibiotic resistance, particularly in Pseudomonas aeruginosa, has become a major global health threat, exacerbated by the organism's ability to form biofilms and regulate virulence through quorum sensing (QS). The LuxR and LasR receptors are key regulators in this process, influencing both pathogenicity and antibiotic resistance. This study investigates potential QS inhibitors targeting these receptors as a strategy to mitigate antibiotic resistance. The primary objective was to identify novel ligands that …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 3, Issue 2, 2025 · pp. 43–61 Read article
-
Clone-Specific Drug Delivery Systems: Targeted Approaches and Future Clinical Applications
Abstract: Clone-specific drug delivery systems represent a transformative frontier in personalized medicine, addressing the longstanding challenge of clonal heterogeneity within diseases such as cancer, infectious diseases, and autoimmune disorders. Traditional drug delivery platforms often fail to discriminate between pathogenic and healthy cells, leading to systemic toxicity and reduced therapeutic efficacy. In contrast, clone-specific systems aim to selectively target and eliminate disease-driving cellular clones based on unique molecular signatures, thereby improving treatment …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 12, Issue 2, 2025 · pp. 21–29 Read article
-
Molecular Docking Studies of Nyctanthes arbor-tristis Phytochemicals for Targeting TNF Receptor in Arthritis
Abstract: Rheumatoid Arthritis is an autoimmune disorder which results in inflammation. Tumor necrosis factor-alpha (TNF-α) is responsible for the progression of inflammatory arthritis by promoting immune cell activation and cytokine release. The present study explores the potential of bioactive compounds derived from Nyctanthes arbor-tristis (Parijat) in modulating TNF receptor activity through molecular docking. Computational methods were employed to evaluate the binding affinity of selected phytocompounds from N. arbor-tristis against the extracellular …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 3, Issue 2, 2025 · pp. 11–21 Read article
-
Targeting Papain-Like Protease of Re-Emerging Coronaviruses
Abstract: Re-emerging Corona viruses (CoVs), including SARS-CoV (S-CoVs), and SARS-CoV-2 (S-CoV-2), continue to pose a global health threat due to their high mutation rates, zoonotic spillover potential, and capacity for immune evasion. The global pandemic of year 2019, caused by S-CoV-2, has highlighted the importance for robust antiviral strategies beyond vaccines and RNA polymerase or main protease inhibitors, which are susceptible to resistance. One promising therapeutic target is the S-CoV-2 papain-like …
Published in Research and Reviews : A Journal of Life Sciences · Vol. 15, Issue 3, 2025 · pp. 46–62 Read article
-
Characterization and Antimicrobial Investigations of Isomeric Pr(III) Juglonates
Abstract: Hydroxy napthoquinone derivatives constitute an interesting group of ligands which is recognized as ‘Juglones’. Isomeric Lawsone-Juglone and Phthiocol-Plumbagin are the most important members of the Juglone series and are biologically active, having natural origin. They form isomeric pairs of ligands resulting into isomeric pairs of metal chelates. The isomerism is occurring due to formation of either five or six membered rings in the metal chelates. In the present work Prasodymium …
Published in Journal of Polymer & Composites · Vol. 13, Issue 6, 2025 · pp. 545–552 Read article
-
In Silico Screening of Terminalia chebula Phytocompounds as Potential Inhibitors of NTCP and DDB1 in Hepatitis B Virus Infection
Abstract: Hepatitis B virus (HBV) infection is a major global health concern, and chronic carriers are at risk of developing cirrhosis, hepatocellular carcinoma (HCC), and even death. Existing treatments can effectively inhibit viral replication, but they achieve little eradication of the virus because of covalently closed circular DNA (cccDNA) retention. In this investigation, bioactive compounds of Terminalia chebula, a plant known for its hepatoprotective and antiviral properties in traditional medicine, were …
Published in Research & Reviews: A Journal of Drug Formulation, Development and Production · Vol. 13, Issue 1, 2026 · pp. 33–44 Read article
-
Biodegradable and Natural Fiber-Reinforced Polymer Composites for Sustainable Biomedical Applications
Abstract: Liposomal drug delivery has evolved into a viable approach in modern pharmacology thanks to its enhanced bioavailability, reduced systemic toxicity, and targeted drug release. Conventional liposomes have limited stability, medicine leakage, and short circulation times among other problems. Overcoming these limits, the inclusion of nano-polymers into liposomal formulations has transformed medication delivery. Thorough research has been done on the potential of nano-polymers including chitosan, hyaluronic acid, polyethylene glycol (PEG), and …
Published in Journal of Polymer & Composites · Vol. 13, Issue 6, 2025 · pp. 420–432 Read article
-
Nanostructure-Induced Thermoelectric Enhancement in Bi₂Te₃ Nanorods Design, Analysis, and Performance Evaluation
Abstract: Thermoelectric materials capable of efficient energy conversion near room temperature are critical for waste heat recovery applications. In this work, solution-grown Bi₂Te₃ nanorods were synthesized via a trioctylphosphine-assisted thermal decomposition route, and the influence of surfactant-induced nanostructuring on their thermoelectric properties was systematically investigated. Structural analysis using X-ray diffraction and Rietveld refinement confirmed the formation of rhombohedral Bi₂Te₃ with the emergence of Bi₂Te₃–BiTe nanocomposites at higher surfactant concentrations. Electron microscopy …
Published in International Journal of Energy and Thermal Applications · Vol. 4, Issue 1, 2026 · pp. 34–44 Read article
-
Modulating Immune System of Mosquitoes with A Novel Salicylate Derivative: A Bioinformatics-Based Study
Abstract: The present study aims to compare the interactions of a novel derivative of salicylic acid, 5-(2-nitroethynl) salicylic acid (5-SANA, salicylic acid nitroalkene), and salicylic acid with the critical residues of mosquito’s juvenile hormone binding protein (mJHBP). Given the better water solubility of 5-SANA and salicylic acid, it is believed that they can interact quicker than the natural substrate, juvenile hormone (JH), with the cavity of mJHBP, a circulating protein in …
Published in Research and Reviews : A Journal of Immunology · Vol. 16, Issue 1, 2026 · pp. 1–5 Read article
-
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
-
Synthesis and antibacterial studies of some bivalent transition metal ions Zn (II), Cu (II) and Ni (II) complexes of Schiff’s base derived from some substituted aromatic aldehydes.
Abstract: In this study, Schiff bases were synthesised through the condensation of aromatic aldehydes with primary amines and subsequently complexed with Ni(II),Zn(II) and Cu(II) ions. The formation of the metal complexes was confirmed by FTIR spectroscopy, which identified the key functional groups involved in coordination. The biological activity of the prepared compounds were studied with the help of selected bacteria like E. coli , Pseudomonas. and B. sereus.. The results obtained …
Published in Journal of Modern Chemistry & Chemical Technology · Vol. 16, Issue 2, 2025 · pp. 96–104 Read article
-
Zeolite-Y Encapsulated Copper (II) and Cobalt (II) Species as Hybrid Nano-catalysts: Structural and Catalytic Aspects
Abstract: Special properties inherent to zeolites in facilitating the construction of novel upramolecular assemblies by encapsulation of guest molecules (metal complexes) into their large cages can be utilized to use these assembled materials as novel catalysts. These modified solids have the advantages of both behaving as the homogeneous and the heterogeneous catalytic system. In the present work, copper (II) and cobalt (II) complexes of 2-amino ethanoic acid (2-AEA) encapsulated in the …
Published in Journal of Catalyst & Catalysis Read article
-
Prediction of Molecular Targets for Anthraquinone and Its Analogs for Treatment of Good Pasteur Syndrome
Abstract: Objective: In order to find prospective molecular targets for the treatment of Good Pasteur Syndrome (GPS), a rare autoimmune disease that affects the kidneys and other organs, computational methods and network pharmacology were applied in this work. The goal of the study is to identify particular human proteins that might interact with anthraquinone and its analogues as well as to uncover potential mechanisms of action by which these drugs might …
Published in International Journal of Bioinformatics and Computational Biology Read article
-
Identification of Promising Lead Compounds from Capsicum annuum Targeting BACE-1 for Alzheimer’s Disease Therapy: A Molecular Docking Study
Abstract: Background: Alzheimer's disease (AD) is a neurodegenerative disorder affecting millions of people worldwide. Beta-secretase 1 (BACE-1) is an important therapeutic target for AD treatment. Capsicum annuum (CA) is a commonly consumed plant with potential neuroprotective properties. In this study, we aimed to identify potential lead compounds from CA that can target BACE-1 for AD therapy using molecular docking. Methods: A library of 15 compounds from CA was obtained from PubChem, …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 1, 2023 · pp. 40–49 Read article
-
A Computational Study to Elucidate the Phytochemicals as An Antagonist Against Pruritis in Psoriasis
Abstract: Objective: Psoriasis is a chronic, non-contagious, auto-immune skin disorder that causes inflammation, pain, and itching in the affected areas. The etiology of this condition is not entirely understood, and while there are treatments available to manage the symptoms, there is currently no cure. The Transient receptor potential cation channel, subfamily Vanillin, member 3 (TRPV3), present in keratinocytes, allegedly had a part in the development of psoriasis-related pain and itching. Specifically, …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 49–61 Read article
-
Drugs for Alzheimer’s Disease from Salix Alba Discovered Computationally Utilizing Virtual Screening and Docking against 1b41 Protein
Abstract: Objective : The of this research is to evaluate the feasibility of using molecular docking techniques to identify novel acetylcholinesterase, a key enzyme implicated in the pathogenesis of Alzheimer’s disease, a neurodegenerative disorder with a gradual but steady progression to death, due to the gradual accumulation of beta-plaques and neurofibrillary tangles, as well as a decline in acetylcholine levels. Due to its function in converting acetylcholine into acyl and choline …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 2, 2023 · pp. 07–19 Read article
-
Molecular Docking and Interaction of Anthocyanin Derivatives in Regulating Hippo-taz Pathway for Renal Injuries
Abstract: Introduction: The Hippo pathway plays a pivotal role in renal disease, with Yes-associated protein (YAP) exhibiting promise for combined treatments. The crucial evaluation of YAP-targeted drug safety and efficacy through preclinical studies is imperative. Additionally, α-SMA and SMAD3 emerge as potential therapeutic targets in renal fibrosis, driving ongoing research toward innovative interventions. Materials and Methods: In the systematic identification of therapeutic secondary metabolites, Anthocyanin derivatives were methodically retrieved from the …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 2, Issue 1, 2024 · pp. 23–38 Read article
-
Hemoglobin is the Breath of Life within Our Cells: An Update
Abstract: Hemoglobin is a fascinating protein found in human red blood cells. This specialist protein carries oxygen from your lungs to every cell in your body, functioning as a little delivery system. While hemoglobin’s stronghold on oxygen is necessary, releasing it at the right time is a delicate challenge. This adaptable protein masterfully balances holding on to its oxygen cargo or releasing it swiftly. This article explores how hemoglobin achieves this …
Published in Research and Reviews : A Journal of Biotechnology · Vol. 14, Issue 1, 2024 · pp. 25–31 Read article