College of Science and Technology
Permanent URI for this communityhttp://itsupport.cu.edu.ng:4000/handle/123456789/28738
Welcome to the community of research works in Science and Technology
Browse
Search Results
Item Ex Vivo Molecular Studies and In Silico Small Molecule Inhibition of Plasmodium falciparum Bromodomain Protein 1(Drugs Drug Candidates, 2025-06-22) Oladejo, David O.; Dokunmu, Titilope M.; Oduselu, Gbolahan O.; Oladejo, Daniel O.; Ogunlana, Olubanke O.; Iweala, Emeka E. J.Background: Malaria remains a significant global health burden, particularly in sub- Saharan Africa, accounting for high rates of illness and death. The growing resistance to frontline antimalarial therapies underscores the urgent need for novel drug targets and therapeutics. Bromodomain-containing proteins, which regulate gene expression through chromatin remodeling, have gained attention as potential targets. Plasmodium falciparum bromodomain protein 1 (Pf BDP1), a 55 kDa nuclear protein, plays a key role in recognizing acetylated lysine residues and facilitating transcription during parasite development. Methods: This study investigated ex vivo PfBDP1 gene mutations and identified potential small molecule inhibitors using computational approaches. Malariapositive blood samples were collected. Genomic DNA was extracted, assessed for quality, and amplified using Pf BDP1-specific primers. DNA sequencing and alignment were performed to determine single-nucleotide polymorphism (SNP). Structural modeling used the PfBDP1 crystal structure (PDB ID: 7M97), and active site identification was conducted using CASTp 3.0. Virtual screening and pharmacophore modeling were performed using Pharmit and AutoDock Vina, followed by ADME/toxicity evaluations with SwissADME, OSIRIS, and Discovery Studio. GROMACS was used for 100 ns molecular dynamics simulations. Results: The malaria prevalence rate stood at 12.24%, and the sample size was 165. Sequencing results revealed conserved PfBDP1 gene sequences compared to the 3D7 reference strain. Virtual screening identified nine lead compounds with binding affinities ranging from −9.8 to −10.7 kcal/mol. Of these, CHEMBL2216838 had a binding affinity of −9.9 kcal/mol, with post-screening predictions of favorable drug-likeness (8.60), a high drug score (0.78), superior pharmacokinetics, and a low toxicity profile compared to chloroquine. Molecular dynamics simulations confirmed its stable interaction within the PfBDP1 active site. Conclusions: Overall, this study makes a significant contribution to the ongoing search for novel antimalarial drug targets by providing both molecular and computational evidence for PfBDP1 as a promising therapeutic target. The prediction of CHEMBL2216838 as a lead compound with favorable binding affinity, drug-likeness, and safety profile, surpassing those of existing drugs like chloroquine, sets the stage for preclinical validation and further structure-based drug design efforts. These findings are supported by prior experimental evidence showing significant parasite inhibition and gene suppression capability of predicted hits.Item Leveraging Epigenetic Biomarkers and CRISPR-Cas12a for Early Prostate Cancer Detection in Sub-Saharan Africa: Opportunities and Challenges(2025) Nguedia, Niela K.; Amadi, Emmanuel C.; Kintung, Irrinus F.; Ogunlana, Olubanke O.; Chinedu, Shalom N.Item Leiomyomas: A Review on its Relationships with Transforming Growth Factor–βeta(Journal of Science and Technology, Research Vol. 7, 2025) Okesola, Mary A.; Familua, Olufemi M.; Nwonuma, Charles O.; Adebiyi, Marion O.; Ogunlana, Olubanke O.; Osemwegie, Omorefosa O.This study investigates the Transforming Growth Factor- Beta (TGF-β)'s role in leiomyoma development. Leiomyomas remain the most common benign tumor traumatizing women especially Black women at the attainment of reproductive age. Reproductive hormones, age, diet lack of vitamin D, are some of the implicated risk factors. However, TGF-β have not been investigated in our population. Different search engines were utilized to obtain articles on the impact of TGF-β and leiomyomas development published in English from 2009 to 2024 by using search identifier keys like leiomyomas, growth genes, TGF-β, uterine fibroid, myomas, and growth factors. Furthermore, indicated articles' reference were checked lists to find further pertinent works on the TGF-β in fibroid development. TGF-β is a cytokine that regulates numerous cell processes including cell differentiation, migration, apoptosis, and cell proliferation are regulated by TGF-β. However, there were inconsistency in the literatures concerning the impact of this growth gene in leiomyomas development thereby creating a gap in knowledge on the impact of this growth gene (TGF-β) in leiomyomas development. Hence, the synthesis of this review's is to advance our understanding on the influence of transforming growth factor Beta in the genesis of uterine fibroid.