Computational insights into the interactions of andrographolide derivative SRJ09 with histone deacetylase for the management of beta thalassemia
2026-02-18
(Press-News.org) Background and objectives
Thalassemia is a group of anemias that result from inherited defects in the production of the beta chain of hemoglobin. It is stabilized by gamma globin, which combines to form fetal hemoglobin. One therapeutic approach is to target histone deacetylase (HDAC), which plays an important role in controlling beta thalassemia. This study sought to identify a natural inducer for treating this disease.
Methods
Twenty-five Andrographis paniculata compounds were screened using Schrödinger Suite 2020 (Maestro 12.3) for ligand preparation, grid generation, glide extra precision docking and molecular mechanics/generalized born surface area scoring. The HDAC2 crystal structure (Protein Data Bank ID: 4LXZ) was prepared by removing crystallographic water molecules and performing restrained minimization. Top-scoring complexes were subjected to 5-ns molecular dynamics simulations in GROMACS 2019 using the optimized potentials for liquid simulations force field, three interaction site point charge solvation, and standard neutralization and equilibration protocols. Absorption, distribution, metabolism, and excretion properties were predicted using QikProp.
Results
Among the twenty five screened compounds, SRJ09 derivative of andrographolide, ranked among the top candidates based on glide extra precision docking and molecular mechanics/generalized born surface area scores and was therefore selected for further analysis. SRJ09 showed favorable binding to the HDAC2 active site, with interactions comparable to the reference inhibitor 20Y. Absorption, distribution, metabolism, and excretion predictions indicated acceptable drug-likeness, and molecular dynamics simulations demonstrated stable SRJ09–HDAC2 complex behavior over 5 ns.
Conclusions
The plant Andrographis paniculata contains anti-bacterial, anti-inflammatory, and antioxidant qualities that strengthen the immune system. The HDAC inhibitors have also been shown to be potent human fetal hemoglobin inducer to treat beta thalassemia. The finding of SRJ09 derivative of andrographolide, a good docking score with binding affinity for the active site of HDAC2. Glide score and glide energy of 20Y (an HDAC2 inhibitor of target protein) showed similar binding affinity to SRJ09 with bioactive compounds of Andrographis paniculata plant. The results showed that SRJ09 had complied with all ADME requirements. The MDS study produced acceptable RMSD and RMSF results of the bioactive compounds. There was no observable instability between SRJ09 at 5ns molecular dynamic simulation. We concluded that beta thalassemia may manage by the SRJ09 as prospective HDAC2 inhibitor drugs that efficacious. These in-silico findings suggest that SRJ09 may serve as a promising HDAC2 targeting candidate for inducing HbF and potentially managing beta-thalassemia. However, because this study relied solely on computational data, experimental validation through systematic in-vitro and in-vivo studies is essential to confirm its therapeutic relevance.
Full text
https://www.xiahepublishing.com/2572-5505/JERP-2025-00039
The study was recently published in the Journal of Exploratory Research in Pharmacology.
Journal of Exploratory Research in Pharmacology (JERP) publishes original innovative exploratory research articles, state-of-the-art reviews, editorials, short communications that focus on novel findings and the most recent advances in basic and clinical pharmacology, covering topics from drug research, drug development, clinical trials and application.
Follow us on X: @xiahepublishing
Follow us on LinkedIn: Xia & He Publishing Inc.
END
ELSE PRESS RELEASES FROM THIS DATE:
2026-02-18
In an international study, researchers at Lund University in Sweden have identified a gene variant that controls the body’s capability to form new blood vessels in muscles – a mechanism that affects physical performance, health and recovery. The favourable gene variant is considerably more common among top athletes in endurance sports, compared with both top athletes in explosive sports and non-athletes.
Key facts
• Discovery: The gene RAB3GAP2 regulates the number of blood vessels in muscles.
• Significance: Affects muscle function, endurance and metabolism.
• Sports: The favourable variant ...
2026-02-18
Glenview, Illinois –The American College of Chest Physicians (CHEST) is pleased to announce the first class of advanced practice providers (APPs) to earn the CHEST Critical Care Advanced Practice Provider (CCAPP) designation.
Available to nurse practitioners and physician assistants/associates, this achievement underscores the dedication of the APP to maintaining the highest professional standards and commitment to patient-centered care.
The CCAPP designation recognizes APPs who play an essential role on the critical care team and support high-quality care for patients who are critically ill across ICU settings.
“Earning ...
2026-02-18
Radioactive cesium ions, due to their high-water solubility, pose a serious threat to human health and the environment. Conventional adsorbents such as Prussian blue (PB), although effective for cesium removal, often involve complex fabrication and high operational costs. Researchers have now developed an innovative electrochemical electrode by depositing PB onto chemically treated carbon cloth, achieving high cesium adsorption capacity and excellent reusability, with strong potential for practical wastewater treatment applications.
Although regarded as a clean and sustainable energy source, nuclear fission requires ...
2026-02-18
Living cells are highly organized, yet they are not assembled using rigid blueprints or by following a predetermined plan. Instead, order emerges on its own from countless interactions between molecules that are constantly moving and rearranging. One of the most striking examples of this emerging order is the left–right asymmetry. This type of chirality—the property of an object that makes it different from its mirror image—is essential for many biological processes and can be observed throughout nature. Interestingly, how both small- and large-scale order arise from interactions ...
2026-02-18
While there are plenty of historical topics U.S. citizens agree on—generally events and figures from the Civil War up to the end of the Cold War—the birth of the nation isn’t one of them, according to a new report from Johns Hopkins SNF Agora Institute and a nonprofit called Millions of Conversations.
The country’s founding has become one of the most polarizing eras in history, the new research finds, just as the United States is starting to celebrate its 250th anniversary this year.
Older generations in the survey believe American ...
2026-02-18
CLEVELAND—Researchers at Case Western Reserve University have discovered a way to breach one of cancer’s most stubborn defenses: the impenetrable fortress that solid tumors build around themselves.
By injecting nanobubbles filled with inert gas into tumors and “jiggling” them with ultrasound, the team successfully broke down tumor barriers enough for treatment-bearing molecules to get inside, according to results of a new study published in ACS Nano.
“The physical barrier is limiting delivery of cancer drugs, especially for new immunotherapies,” ...
2026-02-18
Plastics have become an integral part of modern society thanks to their durability and resistance to water. However, precisely these properties turn them into persistent disruptors of ecological cycles. As a result, unrecovered plastic is accumulating across ecosystems and becoming an increasingly ubiquitous component of global food chains, raising growing concerns about potential impacts on human health.
In an effort to address this challenge, the use of biomaterials as substitutes for conventional plastics has long been explored. However, their widespread adoption has been limited by a fundamental drawback: most biological materials weaken when ...
2026-02-18
Studying foraging behavior in marine mammals is especially difficult. Unlike terrestrial animals, which can often be directly observed, marine mammals feed underwater and across vast, remote areas, making it challenging to determine where and what they eat. Most diet studies rely on stomach contents of stranded animals, making it impossible to know where or when feeding occurred. In the Arctic, however, where Inuit communities hunt marine mammals as part of a subsistence lifestyle, this limitation can be overcome. By comparing ...
2026-02-18
The days of dropping a thermal imaging camera and replacing an expensive lens are coming to an end with a new repairable lens developed by Flinders University scientists.
A high-performance lens for infrared cameras invented by Flinders researchers is emerging as a lower cost, more sustainable option for industries whish use thermal imaging cameras, including security and surveillance, medicine, electrical engineering, electronics, defence and autonomous vehicle operation.
The new infrared thermal imaging lens, ...
2026-02-18
Antimicrobial resistance (AMR) in common foodborne bacteria such as Salmonella and Campylobacter continues to be a public health concern across Europe, according to a new joint report from the European Food Safety Authority (EFSA) and the European Centre for Disease Prevention and Control (ECDC).
While resistance to commonly used antimicrobials remains widespread in foodborne bacteria such as Salmonella and Campylobacter, several countries have reported progress in reducing resistance levels in humans and in food-producing animals. Because these foodborne bacteria can spread from animals and food to humans, causing severe infections ...
LAST 30 PRESS RELEASES:
[Press-News.org] Computational insights into the interactions of andrographolide derivative SRJ09 with histone deacetylase for the management of beta thalassemia
