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212 articles for “docking studies”
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Molecular Docking, QSAR Modeling, and ADMET Evaluation of Novel Pyrazolo-Pyrimidine Derivatives as Potential CDK-2 Inhibitors for Cancer Therapy
Abstract: Cyclin-dependent kinase-2 (CDK-2) is an essential regulator in cell cycle progression and is an important therapeutic target in cancer drug development. In the present study, an integrated computational approach involving molecular docking studies, QSAR modeling, ADMET prediction, and artificial intelligence-based analysis was used to identify pyrazolo-pyrimidine derivatives as potential CDK-2 inhibitors. Based on the molecular docking results, it was found that selected compounds exhibited high binding affinity towards the ATP …
Published in Research and Reviews: A Journal of Pharmacology · Vol. 16, Issue 2, 2026 Read article
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In Silico Study on Estrogens Receptor Modulators as Anti-cancer Agents
Abstract: The clinical selective estrogen receptor modulator tamoxifen is most commonly used drug for the treatment of estrogen positive breast cancer and has been preventing lives worldwide. The pioneering drug; tamoxifen used in both treatment and prevention of estrogen positive breast cancer and also addressing new research for selective estrogen receptor modulators (SERMs). Based on these for current study 20 tamoxifen derivatives has been designed for in silico study. For the …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 5, Issue 3, 2018 · pp. 41–54 Read article
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Computational Screening of Vitex negundo Compounds for Potential Arthritis Therapies in India
Abstract: Objective: Arthritis is a pervasive medical condition that manifests as inflammation and discomfort within the joints. As of September 2021, arthritis has affected an estimated 180 million people in India, making it a substantial public health concern with a considerable impact on individuals' quality of life and healthcare systems. Therefore, using molecular docking, drug-likeness prediction, and ADME analysis, an effort was made to identify natural compounds from Vitex negundo, which …
Published in Research and Reviews : Journal of Computational Biology · Vol. 13, Issue 1, 2024 · pp. 01–18 Read article
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Using Multitarget Molecular Docking to Examine the Antiviral Potential of Clerodendrum Phlomidis against Measles
Abstract: Objective: Measles, a viral disease caused by a member of the Paramyxoviridae virus family, is highly contagious and characterized by a respiratory illness and a maculopapular rash on the skin. Children are the main victims of the illness. In the context of drug development, this study investigates the efficacy of phytocompounds derived from Clerodendrum phlomidis against the target protein of the measles virus. Methods: The 7SKS protein was retrieved from …
Published in International Journal of Molecular Biotechnological Research · Vol. 1, Issue 2, 2023 · pp. 32–42 Read article
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An Insilico Study of Isobutrin and Phosphorylase Kinase - A Ray of Hope for Psoriasis Patients – Clinical Hypothesis
Abstract: Psoriasis is a chronic, hyper-proliferative and inflammatory skin disease. Increased levels of the calmodulin-containing enzyme, namely, phosphorylase kinase (PhK), were observed in the human epidermis of the active psoriasis cases. Thus PhK is a potential biomarker for the diagnosis and progression of the skin disease, namely, psoriasis. The search for the potential molecules that could supress the over expression of PhK is underway and any break-through in this direction leads …
Published in International Journal of Cheminformatics · Vol. 2, Issue 1, 2024 · pp. 1–8 Read article
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In-Silico Design and Study of Novel Tetrahydro-β-Carbolines as Inhibitor of HIV-1 Reverse Transcriptase
Abstract: In the present study, we have designed 50 novel tetrahydro-β-carboline derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase. Docking studies of designed analogs were performed by molecular modeling software AutoDock 4.2 using HIV-1 reverse transcriptase (PDB ID: 1RT2) as receptor. Lipinski rule of five parameters and toxicity parameters were derived through online servers Molinspiration and Osiris property explorer respectively. Docking parameters such as binding free energy and predicted inhibitory constant …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 3, Issue 1, 2016 · pp. 19–30 Read article
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Phytoconstituents of Eclipta alba Targeting Various Protein Sequences of Coronavirus: An Insilco Approach
Abstract: Abstract Background: The major disaster in the 21st century is the Novel-Coronavirus 2019 (nCoV or COVID-19) and Severe Acute Respiratory Syndrome-related coronavirus (SARS-CoV). In the year 2019, a new strain of coronavirus (CoV) was recognized in Wuhan city of China. In the current scenario there is no specific drug or therapy is for treating COVID-19 infections which is turning to be extremely fatal. Based on the literature survey for natural …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 7, Issue 2, 2020 · pp. 28–51 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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Flavocillin: SarsCov2 Replicase Polyprotein 1AB Inhibitor
Abstract: Replicase polyprotein 1AB is a multifunctional protein that transcribes and replicates viral RNAs. This multifunctional protein contains protinases responsible from the cleavages of polyproteins. In this study, Flavocillin, a newly discovered potent penicillin antibiotic was docked for possible interactions with various SarsCov2 proteins by using Mcule. Although Penicillins have no antiviral effects, the docking results for Flavocillin showed that Flavocillin specifically and comptetitively inhibits Replicase polyprotein 1AB of SarsCov2. Following …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 9, Issue 3, 2022 · pp. 23–34 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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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
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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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Pharmacophore Mapping of Dengue Virus Inhibitors of Natural Origin Using Phase and Self Organizing Neural Networks
Abstract: Dengue virus (DENV) infection is an important arthropod-born viral infection infecting about 2.5 billion people worldwide. To date there are no effective vaccine or antiviral treatment for dengue. Dengue patients are usually supportively treated until they recover without any specific treatment measures. Plants and plant’s derived compounds remain an important source for the discovery and the development of new antiviral drugs because of their expected low side effects and their …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 1, Issue 2, 2014 · pp. 1–18 Read article
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Molecular Docking-Based Analysis of Rauvolfia serpentina Alkaloids Targeting HPV E1 and L1 Proteins for Antiviral Therapeutic Potential
Abstract: Human papillomavirus (HPV) is a major cause of cervical cancer and other epithelial cancers. E1 and L1 proteins are crucial to the virus's lifespan. E1 is a viral helicase that is needed for HPV DNA replication, and L1 is the main structural capsid protein that builds the virion and infects target cells. Going after these proteins is a good way to stop viruses from spreading. In this case, Rauvolfia serpentina, …
Published in Research and Reviews: A Journal of Pharmaceutical Science · Vol. 17, Issue 1, 2026 · pp. 100–113 Read article
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Interaction of Mosquito’s hppd Enzyme with Lansoprazole Sulfide A New Hope to Tackle the Mosquito Menace – an in-Silico Study
Abstract: Tyrosine detoxification is an important physiological process that helps blood-feeding insects, such as mosquitoes that transmit Plasmodium parasites causing malaria, digest their blood meals. An enzyme known as 4-hydroxyphenylpyruvate dioxygenase (HPPD), which is part of the tyrosine detoxification pathway, helps in removing excess tyrosine in a high-protein blood meal. Excess tyrosine can be lethal to the insects, and hence, the role of HPPD enzyme is very critical. Inhibitors of HPPD …
Published in International Journal of Insects · Vol. 3, Issue 1, 2026 · pp. 1–11 Read article
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Stingless Honeybee’s Rare Sugar and PCSK 9 - LDLR Interaction, A New Hope for Hormone Dependent Breast Cancer Patients – An In-silico Study
Abstract: Hypercholesterolemia is a lipid disorder characterized by elevated levels of low-density lipoprotein (LDL), commonly known as "bad" cholesterol. This condition is a significant risk factor in the development and progression of hormone-dependent breast cancer, as well as in the emergence of resistance to hormonal therapy. One of the key regulators of cholesterol metabolism is the proprotein convertase subtilisin/kexin type-9 (PCSK9) protein, which facilitates the degradation of the LDL receptor (LDLR) …
Published in International Journal of Cheminformatics · Vol. 3, Issue 1, 2025 · pp. 1–6 Read article
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Effectiveness of Temporins for the Treatment of HPV Infections
Abstract: Objectives: Human papillomavirus (HPV), especially high-risk variants like type-16 have been linked to the formation of malignant tumors. HPV-16 has been implicated in most cases of cervical cancer in women. This study aims to assess the effectiveness of three types of temporin molecules, i.e., antiviral peptides secreted by certain frog species, for the inhibition of the viral L1 protein. Methods: In the present study, various computational tools were used to …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 2, Issue 1, 2024 · pp. 41–53 Read article
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Network Pharmacological Studies in Biological Interactions of Thymoquinone
Abstract: Thymoquinone, a bioactive phytochemical compound belonging to the class of benzoquinones, is prominently present in the plant Nigella sativa. Despite its widespread use, the precise molecular mechanisms underlying its beneficial effects remain elusive. To address this gap, we employed network pharmacology to investigate the actions of Thymoquinone (TQ). Our methodology encompassed the utilization of diverse bioinformatic tools to scrutinize this molecule of interest comprehensively. Initially, we retrieved the chemical structure, …
Published in Research and Reviews : Journal of Crop science and Technology · Vol. 12, Issue 3, 2023 · pp. 18–25 Read article
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In- silico Design of Novel Inhibitors for Benzimidazole Receptor against Cryptosporidium parvum
Abstract: Cryptosporidium parvum is an obligate, intracellular, protozoan parasite belonging to the phylum Apicomplexa. Cryptosporidium parvum is increasingly being recognized as an important pathogen causing diarrhea in children, with the highest associated morbidity and mortality, especially among children in developing countries. The highest prevalence of cryptosporidiosis has been documented in children aged 6–12 months. 3D QSAR studies were carried out on benzimidazole derivatives to identify new improved possible inhibitors. kNN-MFA methodology …
Published in Research & Reviews: A Journal of Bioinformatics · Vol. 2, Issue 2, 2015 · pp. 1–10 Read article
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Phytochemicals from Plectranthus amboinicus and Azadirachta indica for Promoting Angiogenesis and Tissue Regeneration – A Short Review
Abstract: The eco-friendly synthesis of silver nanoparticles (AgNPs) using plant extracts has garnered significant attention due to its potential in biomedical applications. This review highlights the green synthesis methodologies, focusing on Plectranthus amboinicus and Azadirachta indica, their phytochemical components, and their docking studies with angiogenesis-related receptors such as VEGF and FGF. The applications of AgNPs in tissue regeneration, wound healing, and angiogenesis are discussed in detail, emphasizing the roles of phytochemicals …
Published in Nano Trends – A Journal of Nano Technology & Its Applications · Vol. 27, Issue 2, 2025 · pp. 34–40 Read article