Skip to content
Research Article Open access CC BY 4.0

Molecular Docking in Drug Discovery

Rani T. Bhagat, Santosh R. Butle, Deepak S. Khobragade, Sagar B. Wankhede, Chandani C. Prasad, Divyani S. Mahure, Ashwini V. Armarkar

Journal of Pharmaceutical Research International · pp. 46–58 · Published 3 Jun 2021

10.9734/jpri/2021/v33i30B31639

Abstract

In last few years the Computer Aided Drug Design and Discovery is many success rates. In academics and many pharmaceutical industries for drug lead discovery they adopt the Computational Drug Design. The modern era of drug discovery and development structural information play an important role. For visualization of 3D-structure of molecule different docking program are developed. The docking score is analysed by using computer-based drug design software. It is structure based virtual screening method for the orientation, conformation, position into a structure of target molecule. Ligand and Protein docking is new concept. Molecular docking method complication is optimization of lead molecule, biological pathway evaluation and de Novo drug design.

Molecular docking binding receptor rigid flexible

Cited by 41

Designing novel cabozantinib analogues as p-glycoprotein inhibitors to target cancer cell resistance using molecular docking study, ADMET screening, bioisosteric approach, and molecular dynamics simulations

G. Thakur, A. K. Gupta, Dipti Pal · Frontiers in Chemistry · 2025

In-vitro and in-silico analysis of hesperidin and naringin for metabolic syndrome management

Duyu Taaza, Sunil S. Jalalpure, Bhaskar K. Kurangi · THE SCIENTIFIC TEMPER · 2024

Multi-bioinformatics revealed potential biomarkers and repurposed drugs for gastric adenocarcinoma-related gastric intestinal metaplasia

G. Andersen, A. Ianevski, M. Resell · npj Systems Biology and Applications · 2024

Molecular Docking in Drug Discovery: Techniques, Applications, and Advancements.

Cinthia Aguiar, I. Camps · Current Medicinal Chemistry · 2024

Molecular Docking Insights into Gatifloxacin Derivatives as Prospective Antidepressant Agents

P. P. Majalekar, P. Shirote · Biosciences Biotechnology Research Asia · 2024

An Overview of Molecular Docking

A. Dighe, Ansari Eram Tajamulhaq · Asian Journal of Pharmaceutical Research · 2024

In Vitro and In Silico Studies of the Antimicrobial Activity of Prenylated Phenylpropanoids of Green Propolis and Their Derivatives against Oral Bacteria

T. M. Vieira, J. G. Barco, Sara L. de Souza · Antibiotics · 2024

Site specific binding pattern of benzodiazepines with GABAA receptor and related impact on their activities in the human body: An in silico method based study

Matrika Saha Roy, B. Sarkar, S. Kundu · Heliyon · 2024

Enhanced binding interaction and antibacterial inhibition for nanometal oxide particles activated with Aloe Vulgarize through one-pot ultrasonication techniques.

Nur Syafiqah Farhanah Dzulkharnien, R. Rohani, Noorhisham Tan Kofli · Bioorganic chemistry (Print) · 2024

Leveraging computational tools to combat malaria: assessment and development of new therapeutics

N. Ncube, M. Tukulula, Krishna G. Govender · Journal of Cheminformatics · 2024

Showing 40 of 41 known citations — external sources report more than can currently be individually listed.

Related research

Article metrics

Real usage data collected on this platform.

0

Page views

0

PDF downloads

0

Outbound clicks

41

Citations

Views by country

Approximate, from request IP at view time — not citizenship or institution. Countries with fewer than 5 views are grouped as "Other".

No views recorded yet.

Traffic sources

Referring site, by host.

No traffic recorded yet.

Views and downloads exclude known bots/crawlers. Citations combines this platform's own DOI-resolved index with each external source's own reported total — see Cited by above for individually listed citing works. Last refreshed 0 seconds ago.