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212 articles for “docking studies”
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Synthesis, Molecular Docking and Biological Evaluation of Novel Chlorobenzenesulfonamide Analogues of Ibuprofen as Anti-Bacterial, Anti-Diabetic and Anti-Alzheimer Agents
Abstract: In this work, we have synthesized novel chlorobenzensulfonamide tertiary amide based analogues of Ibuprofen (Ibu) and investigated them for their anti-bacterial, anti-diabetic and anti-Alzheimer activities. In the first step, Ibu was converted to amide derivatives by incorporating different aromatic amines. These were further converted into sulfonamide analogues (Sul-Ibu, 1-9) by treating it with p-chlorobenzensulfonyl chloride. Sul-Ibu (1-9) were screened against S. aureus, B. subtilis, S. mutans, E. coli, P. aeruginosa, …
Published in International Journal of Cheminformatics · Vol. 3, Issue 1, 2025 · pp. 41–55 Read article
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A Review on Kaempferol Eye Drops for the Glaucoma Treatment
Abstract: One of the main causes of permanent blindness, glaucoma is defined by gradual damage to the optic nerve, mostly brought on by oxidative stress, neuroinflammation, and high intraocular pressure (IOP). The investigation of herbal alternatives is necessary since current synthetic therapies, such as beta-blockers and prostaglandin analogs, frequently result in ocular discomfort, systemic toxicity, and poor patient compliance. Clitoria ternatea contains kaempferol, a bioactive flavonoid that has shown anti-inflammatory, antioxidant, …
Published in Trends in Drug Delivery · Vol. 12, Issue 2, 2025 · pp. 110–121 Read article
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Bacterial DNA Gyrase (Topoisomerase) Inhibitory Potentials of Heterocyclic Natural Products: Investigations through Induced-Fit Molecular Docking Approach
Abstract: The study exclusively focuses on the exploration towards the hidden potential of heterocyclic natural products against bacterial DNA gyrase (topoisomerase) through induced-fit docking (IFD) by utilizing the Glide module of Maestro 9.1 software. The study will open new doors for the antibacterial drug discovery by the inhibition of imperative biological target. Keywords: antibacterial, DNA gyrase, heterocyclic compound, molecular docking, natural product, topoisomeraseCite this ArticleTomy Muringayil Joseph, Debarshi Kar Mahapatra. Bacterial …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 5, Issue 2, 2018 · pp. 7–9 Read article
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In Silico Docking Analysis to Identify Therapeutic Benzoic Acid Derivatives for Acute Myeloid Leukaemia
Abstract: Background: The study is anchored to initiate subjugation against modern cancer therapy for Acute Myeloid Leukaemia (AML) which involves natural therapeutics as an alternative therapy that would degrade the prospect of adverse side effects along with anti-cancer properties. Objectives: Collate the various characteristics of Giltertinib with natural benzoic acid derivative phytochemicals for a disquisition regarding their similarities and differences in the context of providing adverse side effects. Methods: ADME toxicity …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 · pp. 50–63 Read article
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Multitarget Molecular Docking Using Curcuma longa Phytocompounds for Polycystic Ovary Syndrome Treatment
Abstract: Objective: The primary goal of this research is to understand and describe specific aspects of molecular interaction, it includes studying various aspects such as binding affinity, binding mode, and stability of the ligand-protein complex. Molecular docking is a computational technique used to predict the preferred orientation of one molecule to a second when bound together to form a stable complex. In this study, molecular docking will be employed to stimulate …
Published in International Journal of Molecular Biotechnological Research · Vol. 2, Issue 1, 2024 · pp. 15–28 Read article
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Exploring Abies grandis phytocompounds potential by in silico analysis targeting on the 5P9J Protein
Abstract: Blood Cancer, also popular with name ‘Hematologic cancer’ have variety of types: Leukaemia, Lymphoma, Myeloma, uncontrolled multiplication of blood cells mainly affecting to bone marrow and blood cells (White Blood Cells). Lymphoma, originating from lymphatic system resulted in uncontrolled growth and instead of normal apoptosis development of tumor. Myeloma, uncontrolled formation of malignant plasma cells leads disrupting production of healthy blood cells. This situation creates variety of diseases like anaemia, …
Published in International Journal of Molecular Biotechnological Research · Vol. 3, Issue 2, 2025 · pp. 1–12 Read article
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In-Silico Docking of Rubia cordifolia Phytocompounds as Potential MMP-2 Inhibitors for Varicose Vein Management
Abstract: Varicose veins are one of the most common disorders, affecting the vein structure and function of lower limbs, yet there has been no absolute cure found yet. One of the underlying causes for worsening of the condition is the proteolytic activity of MMPs which are a group of enzymes that affect the extracellular matrix (ECM) surrounding the affected veins. Phytocompounds of Rubia cordifolia (Manjishta) were docked against the MMP-2 protein …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 3, Issue 2, 2025 · pp. 31–42 Read article
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Exploring The Multitarget Pharmacological Mechanism of Diabex for T2dm by Combining Network Pharmacology and Molecular Docking Techniques
Abstract: Objective: Hyperglycemia brought on by an absolute or relative absence of insulin synthesis or action characterises a set of illnesses known as diabetes mellitus. Chronic hyperglycemia in diabetes mellitus has been linked to organ damage, heart, and blood vessels. The persistent metabolic condition Diabetes is a severe global issue with negative social, health, and economic effects. It is a type of metabolism disorder that interferes with food digestion in the …
Published in International Journal of Bioinformatics and Computational Biology · Vol. 1, Issue 3, 2023 · pp. 62–73 Read article
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Tinospora Sinensis Compounds for Zika Virus Targets 5JRZ and 5KVD In Silico Screening: A Potential Approach to Preventing Guillain-Barre Syndrome
Abstract: Objective: GBS is a very rare kind of disease but at the same time, it is very dangerous too. The study estimates that people who are suffering from zika virus infection are more prone to GBS. According to surveys, 1 out of 4000 people got affected by this disease, and the scariest part of this disease is that there is no cure available. In this computational era drug discovery is …
Published in International Journal of Cell Biology and Cellular Functions · Vol. 1, Issue 2, 2023 · pp. 1–15 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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An Integrated Study to Extrapolate the Interaction of NMDAR with Potential Ligands for the Treatment of Alzheimer’s Disease Symptoms
Abstract: Objective: Alzheimer’s disease (AD) is the most common neurodegenerative disease affecting the health status of older adults especially those above the age of 60 years. As an outcome, two types of medications have been developed for the treatment of its symptoms which are acetylcholinesterase (AChE) and N-methyl-D-aspartate receptor (NMDAR) antagonist. This paper uses the computational approach to understand the interaction of NMDAR with four major phytocompounds (curcumin, L-epicatechin, ginsenosides, and …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 1, Issue 1, 2023 · pp. 15–27 Read article
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Anti-hyperglycemia Effects of Plant Secondary Metabolites Towards PKA/CREB Pathway Activation in Diabesity
Abstract: Objective: Diabesity, the amalgamation of diabetes and obesity, presents a significant global health challenge. This research carefully examines how plant secondary metabolites influence glucose regulation in diabetes using the PKA/CREB pathway, paying particular attention to diabesity—the combination of diabetes and obesity. Understanding the complex ways in which these metabolites affect metabolic health will help to identify new treatment approaches for managing diabetes and its associated problems. By conducting a thorough …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 1, 2024 · pp. 33–50 Read article
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Targeting Homogentisate Dioxygenase Dysfunction in Alkaptonuria: Investigating Curcuma longa’s Therapeutic Potential
Abstract: Objectives: Alkaptonuria is known to have a faulty gene HGO in the metabolic process. In the present research work, the focus is towards investigating the therapeutic capabilities of the Curcuma longa upon the faulty Homogentisate dioxygenase gene using ligand-protein binding, which would assist in the corrective tyrosine metabolism. Methods: This study is based on the computational approach using different phytochemicals for evaluation of the potency against the abnormal Homogentisate dioxygenase …
Published in International Journal of Biochemistry and Biomolecule Research · Vol. 2, Issue 2, 2024 · pp. 1–11 Read article
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Molecular Docking of Compounds against Dengue Virus Serotype 2 and Prediction of ADME Properties Using Computational Approaches.
Abstract: Objective: Human lives are now seriously threatened by dengue fever, which is brought on by the dengue virus (DENV). It is well known that phytochemicals have a great deal of promise for curing human viral, bacterial, and fungal diseases. The purpose of this research was to develop drugs against the nonstructural protein (NS5) of dengue virus 2 (DENV2).Methods: Five phytochemicals from various medicinal plants were chosen for this research. The …
Published in Research and Reviews : Journal of Computational Biology · Vol. 12, Issue 1, 2023 · pp. 1–11 Read article
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Computational Examination of Curcumin Derivatives as Promising Inhibitors for BRCA1 and BRCA2 Proteins in Breast Cancer Treatment
Abstract: Objective: Breast cancer is a major problem for global health and one of the most popular and dangerous diseases. Data from the National Cancer Registry Program (NCRP) of the National Center for Disease Informatics and Research (NCDIR), an arm of the Indian Council of Medical Research (ICMR) in Bangalore, India, shows that an estimated 1,461,427 new cancer cases will occur… Conditions in India by 2022. Among these conditions, breast cancer …
Published in Research and Reviews : Journal of Computational Biology · Vol. 12, Issue 3, 2023 · pp. 68–87 Read article
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Molecular Docking Technique Assisted Discovery of Some Hydroxylated Chalcone Molecules as α-glucosidase Inhibitors
Abstract: The present study involved exploration of the inhibitory potential of some A-ring hydroxylated chalcone compounds against PDB ID: 2QMJ file (Maltase-glucoamylase in complex with acarbose) with the assistance of iGEMDOCK (Genetic Evolutionary Method for Molecular Docking) software. The present study highlighted the immense potentials of several unexplored hydroxyl group (in ring-A) containing chalcones in successfully inhibiting the one of the most effective anti-hyperglycemic based enzymatic target α-glucosidase. The research has …
Published in Research & Reviews: A Journal of Drug Design & Discovery · Vol. 6, Issue 1, 2019 · pp. 34–38 Read article
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Exploring Pharmacological Mechanism Of Pteridines And Its Derivatives Against Neurodegenerative Disorders Using Network Pharmacology And Molecular Docking Techniques
Abstract: Objectives: Pteridines have been identified via various research and shown therapeutic efficacy in Neurodegenerative disorders(ND) preclinical models. In the current study, a network pharmacology technique was applied to determine the underlying mechanism of the pteridines' protective effects on ND. Network pharmacology was utilised in order 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 …
Published in Research and Reviews : Journal of Computational Biology · Vol. 11, Issue 03, 2022 · pp. 1–13 Read article
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Computational Identification of Protein Tyrosine Phospatase-1B (PTP-1B) Inhibitors for Checking Type II Diabetes
Abstract: Protein tyrosine phosphatases (PTPs) are a family of enzyme that comprises of about 100 proteins which catalyze dephosphorylation of phosphotyrosine residues in protein substrates. Phosphotyrosine is a central element in cell signaling, and its activity is essential for cellular homeostasis and for appropriate responses to extracellular signals. PTP-1B antagonizes insulin signaling by reducing the activation state of the insulin receptor kinase, thereby inhibiting post-receptor signaling in insulin responsive tissue. The …
Published in Research and Reviews : A Journal of Medical Science and Technology · Vol. 6, Issue 3, 2017 · pp. 21–25 Read article
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Exploration of 5-Hydroxybowdichione Flavonoids As Inhibitors of Dengue Virus Ns5 RNA-Dependent RNA Polymerase Using Molecular Docking Approach
Abstract: Objectives: Human lives are now seriously threatened by dengue fever, which is brought on by the dengue virus (DENV). Aedes aegypti mosquitoes, which reproduce in still water, are the primary vectors of the arboviral virus known as dengue. It is well-recognized that phytochemicals have a high potential to eliminate bacterial, viral, and fungal infections in people. Thus, it demonstrates its inhibitory effects on the dengue virus. This study identifies some …
Published in International Journal of Genetic Modifications and Recombinations · Vol. 1, Issue 1, 2023 · pp. 1–16 Read article
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Investigating Curcumin Phytocompounds as Prospective Parkinson's Disease Therapeutic Agents: A Computational Method that Targets LRRK2 Protein
Abstract: Objective: Parkinson’s Disease is the second stage predominant neurodegenerative illness. Primary aetiology is still unknown. One of the biggest battlegrounds in modern medicine is discovering the cause of Parkinson’s disease (PD), as well as the hunt for palliative treatments and, if feasible, a cure. The objective of this work is to identify the phytocompounds from curcumin (curcuma longa) for the treatment of PD. Curcumin, a well-researched phytochemical, has been suggested …
Published in Research and Reviews : Journal of Computational Biology · Vol. 12, Issue 3, 2023 · pp. 55–67 Read article