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Field: Computational Drug Discovery Methods

Role of Phenolic Compounds in Human Disease: Current Knowledge and Future Prospects

Verified

Md. Mominur Rahman, Md. Saidur Rahaman, Md. Rezaul Islam, Firoza Rahman et al.

Journal: Molecules
Year: 2021
Citations: 797

Inflammation is a natural protective mechanism that occurs when the body's tissue homeostatic mechanisms are disrupted by biotic, physical, or chemical agents. The immune response generates pro-inflammatory mediators, but excessive output, such as chronic inflammation, contributes to many persistent...

Health SciencesMedicineBiochemistryOpen Access
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Genetic architecture of artemisinin-resistant Plasmodium falciparum

Verified

Olivo Miotto, Roberto Amato, Elizabeth A. Ashley, Bronwyn MacInnis et al.

Journal: Nature GeneticsYear: 2015Citations: 644

We report a large multicenter genome-wide association study of Plasmodium falciparum resistance to artemisinin, the frontline antimalarial drug. Across 15 locations in Southeast Asia, we identified at least 20 mutations in kelch13 (PF3D7_1343700) affecting the encoded propeller and BTB/POZ domains, ...

Health SciencesMedicinePublic Health, Environmental and Occupational HealthOpen Access
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Spread of artemisinin-resistant Plasmodium falciparum in Myanmar: a cross-sectional survey of the K13 molecular marker

Verified

Kyaw Myo Tun, Mallika Imwong, Khin Maung Lwin, Aye Aye Win et al.

Journal: The Lancet Infectious DiseasesYear: 2015Citations: 430

BACKGROUND: Emergence of artemisinin resistance in southeast Asia poses a serious threat to the global control of Plasmodium falciparum malaria. Discovery of the K13 marker has transformed approaches to the monitoring of artemisinin resistance, allowing introduction of molecular surveillance in remo...

Health SciencesMedicinePublic Health, Environmental and Occupational HealthOpen Access
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A molecular modeling approach to identify effective antiviral phytochemicals against the main protease of SARS-CoV-2

Verified

Rajib Islam, Md. Rimon Parves, Archi Sundar Paul, Nizam Uddin et al.

Journal: Journal of Biomolecular Structure and DynamicsYear: 2020Citations: 347

value of 0.842 for the training set and 0.753 for the test set. Our proposed MLR model can predict the favorable binding energy compared with the binding energy detected from molecular docking. ADMET analysis demonstrates that these candidates appear to be safer inhibitors. Our comprehensive computa...

Physical SciencesComputer ScienceComputational Theory and MathematicsOpen Access
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Structure based pharmacophore modeling, virtual screening, molecular docking and ADMET approaches for identification of natural anti-cancer agents targeting XIAP protein

Verified

F A Dain Md Opo, Mohammed M. Rahman, Foysal Ahammad, Istiak Ahmed et al.

Journal: Scientific ReportsYear: 2021Citations: 294

X-linked inhibitor of apoptosis protein (XIAP) is a member of inhibitor of apoptosis protein (IAP) family responsible for neutralizing the caspases-3, caspases-7, and caspases-9. Overexpression of the protein decreased the apoptosis process in the cell and resulting development of cancer. Different ...

Physical SciencesComputer ScienceComputational Theory and MathematicsOpen Access
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Resistance to Antimalarials in Southeast Asia and Genetic Polymorphisms in <i>pfmdr1</i>

Verified

Amy Pickard, Chansuda Wongsrichanalai, Anne Purfield, Deborah Kamwendo et al.

Journal: Antimicrobial Agents and ChemotherapyYear: 2003Citations: 279

Resistance to antimalarial drugs is a public health problem worldwide. Molecular markers for drug-resistant malaria, such as pfcrt and pfmdr1 polymorphisms, could serve as useful surveillance tools. To evaluate this possibility, sequence polymorphisms in pfcrt (position 76) and pfmdr1 (positions 86,...

Health SciencesMedicinePublic Health, Environmental and Occupational HealthOpen Access
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Potential of Plant Bioactive Compounds as SARS-CoV-2 Main Protease (Mpro) and Spike (S) Glycoprotein Inhibitors: A Molecular Docking Study

Verified

Trina Ekawati Tallei, Sefren Geiner Tumilaar, Nurdjannah Jane Niode, Fatimawali Fatimawali et al.

Journal: ScientificaYear: 2020Citations: 272

Since the outbreak of the COVID-19 (coronavirus disease 19) pandemic, researchers have been trying to investigate several active compounds found in plants that have the potential to inhibit the proliferation of SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2). The present study aimed to ...

Physical SciencesComputer ScienceComputational Theory and MathematicsOpen Access
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Genetic loci associated with delayed clearance of <i>Plasmodium falciparum</i> following artemisinin treatment in Southeast Asia

Verified

Shannon Takala‐Harrison, Taane G. Clark, Christopher G. Jacob, Michael P. Cummings et al.

Journal: Proceedings of the National Academy of SciencesYear: 2012Citations: 269

The recent emergence of artemisinin-resistant Plasmodium falciparum malaria in western Cambodia could threaten prospects for malaria elimination. Identification of the genetic basis of resistance would provide tools for molecular surveillance, aiding efforts to contain resistance. Clinical trials of...

Health SciencesMedicinePublic Health, Environmental and Occupational Health
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What is a Bioactive Compound? A Combined Definition for a Preliminary Consensus

Verified

Abdelkarim Guaâdaoui, Soumaya Benaicha, Naima ELMAJDOUB, Mohammed Bellaoui et al.

Journal: International Journal of Nutrition and Food SciencesYear: 2014Citations: 243

The definition of "bioactive compound" knowdynamism, because the scientific research on the bioactivity potential is booming nowadays. And since there is no unifying definition, attempts to find a consensus and some common elements of the concept associated with the term "bioactive" did not stop, ev...

Physical SciencesComputer ScienceComputational Theory and MathematicsOpen Access
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Flavonoids: A treasure house of prospective pharmacological potentials

Verified

Hasin Hasnat, Suriya Akter Shompa, Mirazul Islam, Safaet Alam et al.

Journal: HeliyonYear: 2024Citations: 218

, and clinical research. The review contains recent trends, therapeutical interventions, and futuristic aspects of flavonoids to treat several diseases like diabetes, inflammation, bacterial and viral infections, cancers, and cardiovascular diseases. However, this manuscript should be handy in futur...

Physical SciencesComputer ScienceComputational Theory and MathematicsOpen Access
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Combination Drug Therapy for the Management of Alzheimer’s Disease

Verified

Md. Tanvir Kabir, Md. Sahab Uddin, Abdullah Al Mamun, Philippe Jeandet et al.

Journal: International Journal of Molecular SciencesYear: 2020Citations: 210

Alzheimer's disease (AD) is the leading cause of dementia worldwide. Even though the number of AD patients is rapidly growing, there is no effective treatment for this neurodegenerative disorder. At present, implementation of effective treatment approaches for AD is vital to meet clinical needs. In ...

Health SciencesMedicinePharmacologyOpen Access
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A Comprehensive Account on Recent Progress in Pharmacological Activities of Benzimidazole Derivatives

Verified

Shejuti Rahman Brishty, Md. Jamal Hossain, Mayeen Uddin Khandaker, Mohammad Rashed Iqbal Faruque et al.

Journal: Frontiers in PharmacologyYear: 2021Citations: 174

Nowadays, nitrogenous heterocyclic molecules have attracted a great deal of interest among medicinal chemists. Among these potential heterocyclic drugs, benzimidazole scaffolds are considerably prevalent. Due to their isostructural pharmacophore of naturally occurring active biomolecules, benzimidaz...

Physical SciencesChemistryOrganic ChemistryOpen Access
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Pharmacoinformatics and molecular dynamics simulation-based phytochemical screening of neem plant <i>(Azadiractha indica)</i> against human cancer by targeting MCM7 protein

Verified

Foysal Ahammad, Rahat Alam, Rasel Mahmud, Shahina Akhter et al.

Journal: Briefings in BioinformaticsYear: 2021Citations: 137

Minichromosome maintenance complex component 7 (MCM7) belongs to the minichromosome maintenance family that is important for the initiation of eukaryotic DNA replication. Overexpression of the MCM7 protein is relative to cellular proliferation and responsible for aggressive malignancy in various can...

Physical SciencesComputer ScienceComputational Theory and Mathematics
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Molecular Insight into the Therapeutic Promise of Flavonoids against Alzheimer’s Disease

Verified

Md. Sahab Uddin, Md. Tanvir Kabir, Kamal Niaz, Philippe Jeandet et al.

Journal: MoleculesYear: 2020Citations: 131

Alzheimer's disease (AD) is one of the utmost chronic neurodegenerative disorders, which is characterized from a neuropathological point of view by the aggregates of amyloid beta (Aβ) peptides that are deposited as senile plaques and tau proteins which form neurofibrillary tangles (NFTs). Even thoug...

Health SciencesMedicinePhysiologyOpen Access
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Revisiting the Amyloid Cascade Hypothesis: From Anti-Aβ Therapeutics to Auspicious New Ways for Alzheimer’s Disease

Verified

Md. Sahab Uddin, Md. Tanvir Kabir, Md. Sohanur Rahman, Tapan Behl et al.

Journal: International Journal of Molecular SciencesYear: 2020Citations: 122

Alzheimer's disease (AD) is the most prevalent neurodegenerative disorder related to age, characterized by the cerebral deposition of fibrils, which are made from the amyloid-β (Aβ), a peptide of 40-42 amino acids. The conversion of Aβ into neurotoxic oligomeric, fibrillar, and protofibrillar assemb...

Health SciencesMedicinePhysiologyOpen Access
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Virtual screening, molecular dynamics and structure–activity relationship studies to identify potent approved drugs for Covid-19 treatment

Verified

Md. Mahbubur Rahman, Titon Saha, Kazi Jahidul Islam, Rasel Hosen Suman et al.

Journal: Journal of Biomolecular Structure and DynamicsYear: 2020Citations: 122

Computer-aided drug screening by molecular docking, molecular dynamics (MD) and structural-activity relationship (SAR) can offer an efficient approach to identify promising drug repurposing candidates for COVID-19 treatment. In this study, computational screening is performed by molecular docking of...

Physical SciencesComputer ScienceComputational Theory and MathematicsOpen Access
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Network-based approach to identify molecular signatures and therapeutic agents in Alzheimer’s disease

Verified

Md Rezanur Rahman, Tania Islam, Beste Turanlı, Toyfiquz Zaman et al.

Journal: Computational Biology and ChemistryYear: 2018Citations: 119

Alzheimer's disease (AD) is a dynamic degeneration of the brain with progressive dementia. Considering the uncertainties in its molecular mechanism, in the present study, we employed network-based integrative analyses, and aimed to explore the key molecules and their associations with small drugs to...

Life SciencesBiochemistry, Genetics and Molecular BiologyMolecular Biology
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Virtual screening and molecular dynamics simulation study of plant-derived compounds to identify potential inhibitors of main protease from SARS-CoV-2

Verified

Shafi Mahmud, Mohammad Abu Raihan Uddin, Gobindo Kumar Paul, Mst. Sharmin Sultana Shimu et al.

Journal: Briefings in BioinformaticsYear: 2020Citations: 119

The new coronavirus (SARS-CoV-2) halts the world economy and caused unbearable medical emergency due to high transmission rate and also no effective vaccine and drugs has been developed which brought the world pandemic situations. The main protease (Mpro) of SARS-CoV-2 may act as an effective target...

Physical SciencesComputer ScienceComputational Theory and MathematicsOpen Access
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Pharmacological insights and prediction of lead bioactive isolates of Dita bark through experimental and computer-aided mechanism

Verified

Mohammad Forhad Khan, Faisal Bin Kader, Mohammad Arman, Suhel Ahmed et al.

Journal: Biomedicine & PharmacotherapyYear: 2020Citations: 118

Dita bark (Alstonia scholaris (L.) R. Br.) is an ethnomedicine used for the management of various ailments. This study aimed to investigate the biological properties of methanol extract of A. scholaris bark (MEAS), through in vivo, in vitro and in silico approaches alongside its phytochemical profil...

Health SciencesMedicineComplementary and alternative medicineOpen Access
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Cholinesterase Inhibitors for Alzheimer's Disease: Multitargeting Strategy Based on Anti-Alzheimer's Drugs Repositioning

Verified

Md. Tanvir Kabir, Md. Sahab Uddin, Mst. Marium Begum, S. Thangapandiyan et al.

Journal: Current Pharmaceutical DesignYear: 2019Citations: 116

: In the brain, acetylcholine (ACh) is regarded as one of the major neurotransmitters. During the advancement of Alzheimer's disease (AD) cholinergic deficits occur and this can lead to extensive cognitive dysfunction and decline. Acetylcholinesterase (AChE) remains a highly feasible target for the ...

Health SciencesMedicinePharmacology
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