A5000386437- Computational Drug Discovery Methods
- Natural Antidiabetic Agents Studies
- Diverse Scientific Research Studies
- Cholinesterase and Neurodegenerative Diseases
- HIV/AIDS drug development and treatment
- Viral gastroenteritis research and epidemiology
- Synthesis and biological activity
- Bacterial Infections and Vaccines
- Syphilis Diagnosis and Treatment
- Pancreatitis Pathology and Treatment
- Free Radicals and Antioxidants
- Cancer-related cognitive impairment studies
- Neuropeptides and Animal Physiology
- Stress Responses and Cortisol
- Cancer therapeutics and mechanisms
- Click Chemistry and Applications
- Malaria Research and Control
- vaccines and immunoinformatics approaches
- Biochemical and Molecular Research
- Hepatitis B Virus Studies
- Pancreatic function and diabetes
- Tryptophan and brain disorders
- Peptidase Inhibition and Analysis
- Alzheimer's disease research and treatments
- Gout, Hyperuricemia, Uric Acid
Adekunle Ajasin University
2019-2024
Virginia–Maryland College of Veterinary Medicine
2023
Virginia Tech
2023
The escalating prevalence of cancer on a global scale, coupled with the inadequacies present-day therapies and emergence drug-resistant strains, has necessitated development additional anti-cancer drugs. traditional drug discovery process is long complex, high failure rate new drugs in clinical trials further highlights need for computational approaches discovery. Computer-aided design (CADD), including molecular docking, dynamics simulations, QSAR analysis, machine learning, are employed to...
Diabetes mellitus (DM) is a group of metabolic disorders characterised by chronic hyperglycaemia. DM currently one the top ten causes death in humans. Chronic hyperglycaemia leads to long-term damage and failure different organs body. Type 2 (T2D) most common form, peripheral insulin resistance, relative deficiency, impaired hepatic glucose production regulation pancreatic β cell dysfunction. The human α-amylase (HPA) inhibitor effective methods developed inhibit T2D patients. However,...
Type II Diabetes Mellitus (DM) is caused by insulin resistance in peripheral tissue and impaired secretion through a dysfunction of the pancreatic β-cell. Acarbose an anti-DM drug, it effective but its continuous use may lead to undesirable side effects. Hence, development novel drugs from natural source that have both anti-diabetic anti-oxidant activities, with little or no effect during long-term great importance. To investigate phyto-constituents Chromoleana odorata, e-pharmacophore model...
In a bid to come up with effective compounds as inhibitors for antimalarial treatment, we built library of 2,000 traditional Chinese medicine(TCM)-derived retrieved from TCM Database@Taiwan.The active sites both the wild type and mutant Plasmodium falciparum dihydrofolatereductase (pfDHFR) were explored using computational tools. pfDHFR, one prime drug targets in prevention malaria infection induced by female anopheles mosquito has continued offer resistance drugs (antifolates) due mutation...
This study investigated the protective effect of quercetin against cyclophosphamide-induced immunosuppressive indoleamine 2,3-dioxygenase (IDO) via mechanism oxidative-inflammatory stress and behavioral indices. Cyclophosphamide (CYP) was administered to male Wister rats at a dose 100 mg/kg with or without 50 every other day for 7 days. Experimental techniques including western blotting, immunohistochemistry analysis, inflammatory oxidative marker assays were carried out. We also conducted...
Introduction: Gout is a type of painful inflammation initiated by the interactions between monosodium urate crystals and connective tissue. Xanthine oxidase (XO) catalyzes oxidation hypoxanthine to xanthine, then uric acid. The primary treatments for gout include XO inhibitors. At present, allopurinol most used inhibitor treatment gout. However, it can cause adverse effects commonly known as hypersensitivity syndrome, thereby limiting its usage. Consequently, necessary develop potent less...
BACE-1 is an aspartate protease that responsible for the proteolysis of amyloid precursor proteins (APP) into beta-amyloid (Aβ), a neurotoxic peptide in patients with Alzheimer's disease (AD). As such, prime pharmacological target control Aβ brain and its inhibition will be sound approach AD therapy.The computational pipeline which comprised molecular docking (MD), Quantitative Structure Activity Relationship (QSAR) modelling Absorption, Distribution, Metabolism, Excretion Toxicity (ADMET)...
Background: Plasmodium falciparum dihydroorotate dehydrogenase (PfDODH) is one of the enzymes currently explored in treatment malaria. Although there no clinically approved drug targeting PfDODH, many compounds clinical trials have [1, 2, 4,] triazolo 5-a] pyrimidin- 7-amine backbone structure. Objective: This study sought to design new from fragments known experimental inhibitors PfDODH. Methods: Nine retrieved Drug Bank online were downloaded and broken into using Schrodinger power shell;...
Dipeptidyl peptidase-4 (DPP4) inhibitors are a potent therapeutic treatment for type 2 diabetes mellitus (T2DM). There is family of compounds used as DPP4 (DPP4Is) called gliptins. They bind tightly to form an inactive protein–ligand complex. However, there remains need identify novel DPP4Is that more efficacious and safer due the increasing prevalence T2DM undesirable side effects To potential DPP4Is, we screened over 1800 in comparative study with We performed dual-factor molecular docking...
Background: Breast Cancer (BC), a common fatal disease and the deadliest cancer next to lung cancer, is characterized by an abnormal growth of cells in tissues breast. BC chemotherapy marked targeting activities some receptors such as Estrogen Receptor alpha (ER-α). At present, one most commonly used approved marketed therapeutic drugs for tamoxifen. Despite short-term success tamoxifen usage, its long time treatment has been associated with significant side effects. Therefore, there...
Background: P-21 activating kinase 4 (PAK4) is implicated in the poor prognosis of many cancers, especially progression Triple Negative Breast Cancer (TNBC). The present study was aimed at designing some potential drug candidates as PAK4 inhibitors for breast cancer therapy. Objective: This to finding novel from natural compounds using computational approach. Methods: An e-pharmacophore model developed docked PAK4-co-ligand complex and used screen over a thousand downloaded BIOFACQUIM NPASS...
Abstract The rapid occurrence of gonococcal resistance to all classes antibiotics could lead untreatable gonorrhea. Thus, development novel anti-Neisseria gonorrhoeae drugs is urgently needed. Neisseria FA1090 the most used in infection mouse models because its natural streptomycin. Streptomycin inhibits urogenital commensal flora that permits colonization. However, this strain drug-susceptible and cannot be investigate efficacy agents against multidrug-resistant N. gonorrhoeae. Hence, test...
Background: Cancer is a multifactorial disease with multiple complications involving proteins. Breast cancer the most prevalent form of among women. The pathophysiology this has implicated several genetic alterations in its hallmark. Two studied breast molecular pathways are cell cycle protein kinases and P13/AKT signaling pathway. Objective: Thus, study identified novel inhibitors through computational screening library medicinal plant compounds against cyclin-dependent kinase 2 (CDK2),...
Lassa fever (LF) is an acute and sometimes fatal viral hemorrhagic caused by the virus (LASV). It a major public health challenge endemic exclusively in West Africa. Despite large toll of human morbidity mortality, no vaccine or effective drugs are available to treat this disease. Therefore, there urgent need for development novel treatments therapeutics. LASV nucleoprotein plays vital role several aspects life cycle. inhibitor will potentially control replication LASV. To evaluate...
Abstract Background SARS-CoV-2, commonly known as the novel coronavirus or COVID-19, represents a highly contagious virus responsible for global pandemic. Its suspected origin in bats led to its first identification Wuhan, China, late 2019. Primarily transmitted through respiratory droplets from infected individuals coughing sneezing, manifests symptoms such fever, cough, and shortness of breath. Severe cases may escalate pneumonia failure. With death toll surpassing 6,937,771, urgent quest...