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GRAMM Web Server for Protein Docking
Prediction of the structure of protein complexes by docking methods is a well-established research field. The intermolecular energy landscapes in...
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Protein–Ligand Blind Docking Using CB-Dock2
Protein–ligand blind docking is a widely used method for studying the binding sites and poses of ligands and receptors in pharmaceutical and...
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Revolutionizing drug discovery: an AI-powered transformation of molecular docking
AI-based molecular docking, a computational technique fueled by artificial intelligence (AI) algorithms, is transforming the landscape of drug...
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Molecular Docking and Computational In Silico Investigations of Metal-Based Drug Agents
The in silico computational techniques that include pharmacophores, databases, homology models, quantitative structure-activity relationships, AI...
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Detailed Protocol for Predicting 3D Structure of DNA Aptamers and Performing In Silico Docking Calculations
This paper presents a comprehensive protocol for predicting the three-dimensional (3D) structure of DNA aptamers and performing in silico docking...
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MEGADOCK-on-Colab: an easy-to-use protein–protein docking tool on Google Colaboratory
MotivationSince the advent of ColabFold, numerous software packages have been provided with Google Colaboratory-compatible ipynb files, allowing...
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Exploring the anticancer potential of fluoro flavone analogues: insights from molecular docking and dynamics studies with Aurora Kinase B
Aurora Kinase B belongs to the serine kinase family. It plays an essential role in cell division and participates in mitosis and chromatid...
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Unlocking therapeutic potential of trigonelline through molecular docking as a promising approach for treating diverse neurological disorders
Neurological disorders pose significant challenges in terms of treatment options, necessitating the exploration of novel therapeutic approaches....
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Mechanism of Sophorae Flavescentis Radix against ovarian cancer via new pharmacology, molecular docking, and experimental verification
The study aims to elucidate the pharmacological mechanisms of Sophorae Flavescentis Radix (SFR, Kushen) against ovarian cancer (OV) by employing an...
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Ultrahigh Throughput Protein–Ligand Docking with Deep Learning
Ultrahigh-throughput virtual screening (uHTVS) is an emerging field linking together classical docking techniques with high-throughput AI methods. We...
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Pharmacological assessment of disulfide–triazine hybrids: synthesis, enzyme inhibition, and molecular docking study
Acetylcholinesterase (AChE) is indispensable for neurotransmission, while glutathione S-transferase (GST) plays a crucial role in cellular...
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Molecular docking and molecular dynamics studies of anti-allergic medicines as inhibitors against COVID-19
The 2019-nCoV virus is a human-infectious coronavirus (CoV). The healthcare workers fighting this outbreak on the front lines have few treatment...
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Identification of phytoconstituents from Dicliptera paniculata and study of antibacterial activity guided by molecular docking
According to WHO, antibiotic resistance is one of the biggest healthcare challenges to the global community. Therefore, it is absolutely essential to...
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Molecular Docking Studies of Phyllanthus niruri Root Phytoconstituents for Antibreast Cancer Activity Using Multiple Proteins
The systematic exploitation of the structural variety of natural products is made possible by docking studies, which have been shown to be a crucial...
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Epigallocatechin gallate and curcumin inhibit Bcl-2: a pharmacophore and docking based approach against cancer
The protein Bcl-2, well-known for its anti-apoptotic properties, has been implicated in cancer pathogenesis. Identifying the primary gene responsible...
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A molecular docking study between heavy metals and hydrophilic Hsp70 protein to explore binding pockets
Microorganisms are abundant in whole biosphere and exert influential activities on numerous biological phenomena. The source of heavy metal...
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Astaxanthin Binding Affinity to DNA: Studied By Fluorescence, Surface Plasmon Resonance and Molecular Docking Methods
Carotenoid astaxanthin (Ax), a pink-red pigment, with its anti-oxidative feature, is useful as a therapeutic element for numerous diseases. The...
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Virtual screening of acetylcholinesterase inhibitors through pharmacophore-based 3D-QSAR modeling, ADMET, molecular docking, and MD simulation studies
Alzheimer’s disease (AD) is a leading cause of dementia in elderly patients. The pathophysiology of AD includes various pathways, such as the...
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Antitumor studies on celastrol and its derivatives as RORα agonists and RORγ inhibitors based on Alphafold reverse docking strategy
Celastrol (CSL), an active compound extracted from the root bark of Tripterygium wilfordii , has been studied for its outstanding efficacy in...
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Molecular mechanism of lycorine in the treatment of glioblastoma based on network pharmacology and molecular docking
Lycorine is a naturally active alkaloid that has been shown to have inhibitory effects on a variety of cancers. However, the underlying mechanism of...
