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551 articles for “molecules”
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Unveiling Nature’s Potential: In Silico Exploration and Identification of Herbal Remedies for Major Depressive Disorder Through Molecular Interaction Studies
Abstract: Major depressive disorder (MDD), a globally discussed mental health condition, has drawn significant attention because of its unique and intricate nature. This is marked by the enduring presence of negative emotions stemming from a lack of interest, diminished self-esteem, and excessive rumination. Despite the widespread availability of various antidepressant medications, their effectiveness is hindered by low response rates, prolonged treatment durations, and the prevalence of side effects, such as headaches, …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 1, 2024 · pp. 54–62 Read article
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Aquatic Ecosystems: A Review on Prospecting of Anticancer Molecules from Fungi & Other Microbes
Abstract: Marine biota; namely, actinomycetes, bacteria, fungi, microalgae, green algae, oceanic weeds, mangroves, and other extremophiles constitute about 90% of the oceanic biomass. The organisms are taxonomically diverse, biologically productive/active, and biochemically unique. These unique biochemiques may act as a great source for the discovery of new bioactive molecules, including anticancer drugs. The marines produce medicinally potent biochemicals; namely, sulfated saccharides, polyphenols, and, sterols. Only a few of these alkaloids have …
Published in International Journal of Fungi · Vol. 1, Issue 2, 2024 · pp. 1–22 Read article
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In Silico Molecular Docking Studies of Phytocompounds from Melissa officinalis Against MPXV Poxin Target
Abstract: Objectives: This study aimed to evaluate the inhibitory potential of phytocompounds of Melissa officinalis against the MPXV poxin protein target, a key virulence factor in monkeypox infection. Methods: Molecular docking performed using PyRx, a virtual screening software, was conducted to predict the binding affinities of the compounds to MPXV poxin. Prior to docking, the compounds were subjected to comprehensive analysis, including Lipinski's rule of five, evaluation of physicochemical properties, pharmacological …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 25–38 Read article
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Exploring the Potential of Allium sativum Phytocompounds as B-Cell Leukemia 2 Inhibitors in Acute Lymphoblastic Leukemia: Molecular Docking Study
Abstract: Objective: Acute lymphoblastic leukemia (ALL) is a lymphoid progenitor cell malignancy that could be treated with plant-based drugs, thus alleviating the off-target effects caused by conventional chemotherapy. Since ancient days, Allium sativum has been an integral part of traditional medicine and an excellent antimicrobial, antioxidant, and antiproliferative agent. Hence, this study aims to assess the anti-leukemic potential of A. sativum phytoconstituents as the B-cell leukemia 2 protein (Bcl-2) natural inhibitor …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 2, 2024 · pp. 53–80 Read article
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Stilbenes: A Molecular Docking and ADMET Analysis Approach on an Emerging Resource for Scavenging Reactive Oxygen Species in the Field of Colon Malignancy
Abstract: Objective: Colon malignancy, also referred to as colon cancer, originates as precancerous polyps in the colon or rectum, which have the potential to thrive and progress into cancerous tumors over time. This study delves into various bioactive compounds (from natural sources like plants) to assess their potential efficacy in inhibiting colon malignancy as compared to conventional methods. Methods: The objective of this study was to employ computational methodologies to evaluate …
Published in Research and Reviews : A Journal of Biotechnology · Vol. 14, Issue 3, 2024 · pp. 29–38 Read article
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Composite Gel-Fibers and Solid-State-Processed Tapes Based on Disentangled Ultra-High Molecular Weight Polyethylene and Electrically Conductive Carbon Black: a Comparative Study
Abstract: In this study, oriented nanocomposite gel-spun fibers and solid-state-processed tapes were manufactured and analyzed. The fibers and tapes were produced using a specific type of nascent disentangled ultra-high molecular weight polyethylene (UHMWPE) reactor powder. As the filler, commercially available electrically conductive carbon black (CB) was used. The ultra-high filler content values up to 75 wt.% were achieved for the UHMWPE/CB gel-spun fibers, while the degree of filling was limited (up …
Published in Journal of Polymer & Composites · Vol. 13, Issue 1, 2025 · pp. 151–165 Read article
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In silico Molecular Docking Analysis of Stephania glabra phytocompounds Targeting Thymidylate Kinase for potential Antituberculosis Activity
Abstract: Tuberculosis (TB) is an infectious disease caused by the bacteria Mycobacterium tuberculosis. It mainly affects the lungs and spreads through the air when a person with active TB in their lungs coughs, sneezes, or spits. This study investigates several bioactive compounds derived from plants to forecast how effective plant-based ligands will be at preventing tuberculosis. The purpose of the study was to use computational techniques to assess the effectiveness of …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 2, 2025 Read article
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Exploring the Therapeutic Potential of Phytochemicals in Aloe Barbadensis Miller Through Molecular Docking for Ulcerative Colitis Management
Abstract: Ulcerative colitis (UC) is a chronic inflammatory bowel disease characterized by mucosal inflammation of the colon, often associated with immune dysregulation and oxidative stress. Natural compounds have gained significant attention as alternative therapeutic agents due to their efficacy and minimal side effects. Quercetin, a flavonoid abundantly found in Allium cepa (onion), has demonstrated potent anti-inflammatory and antioxidant properties. This study employs an in silico approach to evaluate the therapeutic potential …
Published in Research & Reviews: A Journal of Pharmacognosy · Vol. 13, Issue 1, 2026 · pp. 06–12 Read article
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Predicting Dielectric Constants of Polymers Using Molecular Structural Descriptors and Explainable Machine Learning: A Data-Driven Approach
Abstract: Accurate prediction of dielectric constants in polymeric materials is fundamental to the rational design of advanced electronic components, energy storage capacitors, flexible substrates, and high-frequency communication circuits. Conventional approaches to identifying suitable polymer dielectrics rely on extensive experimental synthesis and characterisation, which are both time-consuming and resource-intensive. In this work, an explainable machine learning framework is developed to predict the dielectric constant of polymers directly from molecular structural descriptors derived …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 297–304 Read article
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Phase Behaviour Study of a Mesogen in a Solvent Role of Molecular Rigidity and Configurational Entropy
Abstract: The phase behaviour of a nematogen 4’-n-pentyloxy-4-biphenylcarbonitrile (POBPCB) has been studied with respect to the translational and orientational motions. The charges of atoms and their dipole moments have been estimated by implementing the complete neglect differential overlap (CNDO/2) method. The long-range interactions have been analyzed using modified Rayleigh- Schrodinger Perturbation theory together with the multicentred-multipole expansion scheme. The “6- exp” potential function has been considered to study the short-range interactions. …
Published in Research & Reviews : Journal of Physics Read article
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Molecular Docking Evaluation of Cedrus deodara Secondary Metabolites as a Potent Anti-ovarian Cancer Agent
Abstract: Objective: According to the statistics for the year 2022 it was seen that cancer total cases is 14,61,427. After breast cancer, ovarian cancer is the second most frequent cancer among women. The estrogen receptor (PDB ID: 1X7E), progesterone receptor (PDB ID: 1A28), and Phosphoinositide 3-kinases (PDB ID: 4FJY) can be considered as target protein for ovarian cancer. The plant Cedrus deodara and its phytochemicals were chosen in this study to …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 1, 2023 · pp. 77–93 Read article
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Uncovering the Comparative Efficacy of Antiviral Drugs and Caricapapaya Phytocompound as VP2H inhibitors in Ebola virus: An Insilico Molecular Docking Analysis
Abstract: The Ebola virus is a fatal disease that transmits from wild animals to humans. Infected individuals' body fluids such as spit, blood, perspiration, faeces, blood, saliva, breast milk, sperm, or fomites can transmit Ebola. Adhesion to cell membranes and penetration into the host organism are essential aspects in viral growth. The presence of VP24, as well as nucleoproteins and structural proteins, is necessary for nucleocapsid formation and integration. The inhibition …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 2, 2023 · pp. 62–78 Read article
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Protective Effects Of Curcumin Against Osteoporosis And Its Molecular Mechanism
Abstract: One of the most prevalent metabolic disorders is osteoporosis (OP), which primarily affects postmenopausal women and the elderly. It is often associated with gradual loss of bone density, ongoing destruction of bone microstructure, and increased risk of osteoporosis. Pharmacotherapy is the primary approach for treating and preventing osteoporosis. However, persistent medication therapy invariably results in drug responses and particular adverse effects. Therefore, scientists continue to search for new monomeric compounds …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 11, Issue 1, 2024 · pp. 16–23 Read article
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Anticancer Activity of Calotropis procera by Molecular Docking Analysis
Abstract: Cyclin-dependent kinase 2 (CDK2) is a protein synthesized by Calotropis procera. It is known to be responsible for causing cancer in the human body. Studies have presented the significance of the phytochemicals to inhibit the CDK2 protein. Adsorption, distribution, metabolism, and excretion (Swiss ADME) and PubChem were the pharmacological tools which were used to check molecular weight, which should be less than 500D, acceptors less than 10, and donors less …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 01–07 Read article
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Molecular Docking of Saraca asoca (Ashoka) Phytocompounds for Ovarian Cancer Therapy
Abstract: Objective: One of the top five cancers that causes death in women is ovarian cancer, with increases awareness till date the rate of survival is unpredictable. Even though there are advance treatments introduced, chemotherapy is most suggested to the ovarian cancer patients but the rate of relapses increased and the tumors get resistant towards the drugs. This present study is to evaluate the interaction of phytocompounds from Saraca asoca an …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 27–35 Read article
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Exploring the Role of MAPK3 in Major Depressive Disorder: Molecular Docking, Dynamics, and Binding Free Energy Analysis of Natural Compounds as Alternatives to Conventional Drugs
Abstract: Major Depressive Disorder (MDD) is a prevalent neuropsychiatric disorder with limited treatment efficacy and significant side effects associated with conventional antidepressants. Recent studies have highlighted the role of mitogen-activated protein kinase 3 (MAPK3) in the mechanisms underlying MDD, positioning it as a potential target for the development of novel therapeutic drugs. In this study, we employed various computational approaches to explore natural compounds as viable alternatives to synthetic antidepressants. Researchers …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 3, Issue 2, 2025 · pp. 53–68 Read article
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A Review of Literature on Breast Cancer: Molecular Insights, Clinical Approaches, and Future Perspectives
Abstract: Breast cancer is the leading cause of morbidity and mortality in women globally. Although both men and women can get the condition, women are more likely to get it, and its prevalence has been rising globally in recent years. The epidemiology, risk factors, pathophysiology, diagnosis, treatment options, and survival rates of breast cancer are all examined in this review of recent research. Breast cancer can show up as a lump …
Published in International Journal of Oncological Nursing and Practices · Vol. 3, Issue 2, 2025 · pp. 15–20 Read article
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Sequence analysis, DNA Methylation and Molecular therapy of Oral cancer caused by Human Papilloma Virus
Abstract: DNA methylations with oral cancer are been associated with high-risk Human Papillomavirus (HPV) and Epstein-Barr Virus (EBV) onco-proteins interactions may cooperate to increase disease severity. The work focused on human papillomavirus strain 16, a high-risk, sexually transmitted responsible for 95% of all cervical cancers and a large portion of oropharyngeal cancers. The prediction of genes from has shown seven genes from HPV16 strain. Based on gene identification studies, Human papilloma …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 4, Issue 2, 2026 · pp. 1–9 Read article
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A Molecular Docking Study: Targetting HIV-1 Integrase Protein Against Selected Phytocompounds from Calophyllum Lanigerum
Abstract: Objectives: The most common form of HIV that causes AIDS is HIV-1. The World Health Organization has estimated roughly 75 million plus HIV-1 infections till date and roughly 40 million deaths (as of 2021). Thus, this study was done to identify natural compounds from Calophyllum lanigerum, a medicinal plant largely endemic to South-East Asia, to inhibit the spread of this disease. It did so by using molecular docking methods, Lipinski …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 2, 2023 · pp. 43–55 Read article
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Non-Enzymatic Glycation in Alzheimer’s and Parkinson’s Disease: A Molecular Approach to Pathology and Recent Advances
Abstract: Non-enzymatic glycation, a biochemical process by which reducing sugars spontaneously bind to proteins, leads to the formation of advanced glycation end-products (AGEs), which have emerged as critical contributors to the pathogenesis of several neurodegenerative diseases, particularly Alzheimer’s disease (AD) and Parkinson’s disease (PD). The accumulation of AGEs can significantly alter protein structure, stability, and function, triggering a cascade of detrimental effects, including increased oxidative stress, heightened neuroinflammation, and the promotion …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 2, 2024 · pp. 36–41 Read article