Computational and in silico
- AutoDock
- Molecular docking
- ADMET profiling
- In silico toxicity prediction
- In silico drug design
what we study
The group combines wet-lab work, animal models and computation: screening medicinal plants, measuring toxicity in rodent models, formulating and testing dosage forms, and using molecular docking to study how drugs and natural compounds interact with their targets.
research area 01
Testing Bangladeshi medicinal plants for the activities traditional medicine attributes to them, and identifying the compounds responsible.
Bangladesh has a rich tradition of plant-based medicine, but many remedies have never been tested under controlled conditions. The group extracts and screens indigenous species for antioxidant, hepatoprotective, antidiabetic, analgesic, anti-inflammatory, cytotoxic and antimicrobial activity, then uses phytochemical profiling to connect each activity with specific constituents.
Species studied include Justicia gendarussa, Bridelia tomentosa, Citrus medica, Syzygium cymosum, Spondias pinnata, Marsdenia tenacissima, Catharanthus roseus, Basella alba and Eucalyptus camaldulensis.
research area 02
Measuring how pesticides, heavy metals and contaminants damage the body, and whether plant compounds can protect against that damage.
A long-running line of work examines carbofuran, a widely used carbamate pesticide, and the hematological and hepatic damage it causes in animal models. Plant extracts rich in phenolic acids and flavonoids are then tested for their ability to reduce that oxidative injury. This work has appeared in Chemical Research in Toxicology, Toxicology Reports and the South African Journal of Botany.
The group also assesses everyday exposure risks in Bangladesh, including heavy metals in cosmetics, hexavalent chromium in broiler meat and Salmonella in fish, as well as the chronic toxicity of combination drugs sold on the local market.
research area 03
Using docking, ADMET prediction and pharmacoinformatics to understand how drugs and natural compounds interact with their targets.
Computational methods let the group ask questions that would be slow or costly to answer at the bench. Recent studies mapped where benzodiazepines bind on the GABAA receptor, compared how montelukast, zafirlukast and gemilukast bind CysLTR1, P2Y12 and PPAR-gamma, and predicted the chronic toxicity of antihypertensive combinations such as olmesartan medoxomil with hydrochlorothiazide.
The same tools screen natural products for antiviral leads, including compounds from Nigella sativa and breadfruit against SARS-CoV-2 targets, and support immunoinformatics work such as epitope-based vaccine design against dengue virus.
research area 04
Designing tablets, pellets and hydrogels that release medicines at the right rate and in the right place.
Much of the group's formulation work focuses on controlled release: HPMC-based matrix tablets for drugs such as gliclazide, metronidazole, ciprofloxacin, indapamide and trimetazidine, ranitidine pellets made by extrusion spheronization, and solid dispersions that help poorly soluble drugs such as carbamazepine and glimepiride dissolve faster.
Collaborative work has extended this to polymer systems, including a pH-sensitive gelatin and polyvinyl alcohol hydrogel for methotrexate delivery, and to the 2025 book Polymer-Based Drug Delivery: Bridging Science and Therapeutics (IGI Global).
research area 05
Building and validating the HPLC and UV methods that quality control laboratories rely on.
Reliable medicines depend on reliable measurement. The group develops and validates RP-HPLC and UV-spectrophotometric methods for active ingredients in bulk and dosage forms, including sitagliptin, saxagliptin, daclatasvir, tiemonium methylsulfate, ranitidine and calcium orotate.
Related studies compare the potency, dissolution and stability of commercial brands marketed in Bangladesh, an important check on product quality in a fast-growing pharmaceutical market.
research area 06
Exploring sonodynamic and photodynamic therapy and plant-derived anticancer agents.
During his postdoctoral fellowship at the University of Fukui, Prof. Kundu worked with Dr. Norio Miyoshi on combining sonodynamic and photodynamic therapy, using nanoparticles of regulated size to improve tumour selectivity. The collaboration produced a joint paper in Nanoscience and Nanoengineering and a PACIFICHEM 2015 symposium book on spectroscopic tools for cancer diagnosis and treatment.
In Bangladesh the group reviews and tests medicinal plants with anticancer potential and has examined patterns of cancer and its treatment in hospitals in Dhaka.
research area 07
Working with physician researchers on diabetes care, pain medicine, maternal health and medicine use in Bangladesh.
Many of the group's PhD researchers are practising clinicians, which keeps the lab close to patients. Joint studies have looked at cost-effective oral hypoglycaemic agents for low-income patients with type 2 diabetes, pharmacist-led diabetes self-management, risk factors for knee osteoarthritis, thalassemia trait in pregnancy, vitamin D status in intensive care and periodontal disease in Dhaka.
The group also studies how people use medicines, including perceptions of complementary and alternative medicine among university students, and shares medicine-safety messages with the public through television and online health education.
how we work
The techniques used across the group's projects, grouped by discipline.
See these methods at work in the group's journal articles, books and book chapters.
Browse publicationswhere our members went next
Academic and research institutions where our lab members have advanced their careers.

















