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Authors: Ugbe, Fabian Audu; Advisor: -; Participants: Shallangwa, Gideon Adamu; Uzairu, Adamu; Abdulkadir, Ibrahim (2022) - Leishmaniasis is a neglected tropical disease caused by a group of protozoan of the genus Leishmania and transmitted to humans majorly through the bite of the female sand fly. It is prevalent in the tropical regions of the world especially in Africa and estimated to affect a population of about 12 million people annually. This theoretical study was therefore conducted in support of the search for more effective drug candidates for the treatment of leishmaniasis. This study focuses on the in silico activity prediction of twenty-eight (28) maleimides, structure-based design, molecular docking study and pharmacokinetics analysis of the newly designed maleimides. All the studied compounds were drawn using ChemDraw Ultra and optimized by the density functional theory (DFT) approach using...
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Authors: Arthur, David Ebuka; Advisor: -; Participants: Elegbe, Benjamin Osebi; Aroh, Augustina Oyibo; Soliman, Mahmoud (2022) - The numerical results of this study are presented in the tables presented below. This has become necessary because of the need to correlate some of the data. Other results, such as plots and pictorial representation of the interactions between the ligands and their receptor binding sites are presented as figures.
Table S2 shows the molecular docking result of the reference inhibitor and 1000 HIV 1 antiviral compounds on SARS-CoV-2 main protease receptor (PDB ID: 6XBH). The following parameters are shown: number of rotatable torsions, hydrogen bond energy, hydrophobic energy in exposing a surface to water, the van der Waals interaction energy (sum of gc and gh van der Waals), internal conformational energy of the ligand, the desolvation of exposed H-bond donors and acceptors, the ...
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Authors: Aminu, Khalifa Sunusi; Advisor: -; Participants: Uzairu, Adamu; Umar, Abdullahi Bello; Ibrahim, Muhammad Tukur (2022) - The experimental activities of the datasets were normalized to pIC50. Also, the predicted pIC50(s) of the compounds was determined (Table 1). The differences between the experimental and predicted activities of the compounds (residual values) were further calculated (Table 1).
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Authors: Olugbogi, Ezekiel A.; Advisor: -; Participants: Bodun, Damilola S.; Omoseeye, Shola D.; Onoriode, Anita O.; Oluwamoroti, Favour O.; Adedara, Joshua F.; Oriyomi, Isaac A.; Bello, Fatimat O.; Olowoyeye, Favour O.; Laoye, Oluwatomilola G.; Adebowale, Damilola B.; Adebisi, Aanuoluwapo D.; Omotuyi, Olaposi I. (2022) - Diabetes mellitus is a significant upstream event in terms of molecular pathophysiology, with a slew of sequelae including immunological, metabolic, and genetic malformations, as well as a common symptom of interest, persistently high blood glucose levels (Egan and Dinnen 2019; Yaribeygi et al. 2020).
The consequences of untreated diabetic cases, according to the World Health Organization (2019), include retinopathy, nephropathy, and neuropathy, among other issues. Patients with diabetes, on the other hand, are at risk for heart, peripheral artery, and cerebrovascular disease, obesity, cataracts, erectile dysfunction, and nonalcoholic fatty liver disease, to name a few.
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Authors: Ejeh, Stephen; Advisor: -; Participants: Uzairu, Adamu; Shallangwa, Gideon Adamu; Abechi, Stephen E. (2021) - The model obtained by in-silico method have the following statistical records, coefficient of determination (r2) of 0.7704, cross-validation (q2LOO = 0.6914); external test set (r2(pred) = 0.7049) and Y-randomization assessment (cR2p = 0.7025). The results from the model were used to identify 12 new potential human HCV NS3/4A protease inhibitors, and it was observed that the identified molecule is well-fixed when docked with the receptor and was found to have the lowest binding energy of − 10.7, compared to approved direct-acting antiviral agents (Telaprevir, Simeprevir, and Voxilaprevir) with − 9.5, − 10.0, − 10.5 binding energy, respectively.
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Authors: Shawan, Mohammad Mahfuz Ali Khan; Advisor: -; Participants: Halder, Sajal Kumar; Hasan, Md. Ashraful (2021) - Out of the forty-three flavonoids, luteolin and abyssinone II were found to develop successful docked complex within the binding sites of target proteins in terms of lowest binding free energy and inhibition constant. The root mean square deviation and root mean square fluctuation values of the docked complex displayed stable interaction and efficient binding between the ligands and target proteins. Both of the flavonoids were found to be safe for human use and possessed good drug likeness properties and target accuracy.
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Authors: Lawal, Hadiza Abdulrahman; Advisor: -; Participants: Uzairu, Adamu; Uba, Sani (2021) - The QSAR model of the derivatives was highly robust as it also conforms to the least minimum requirement for QSAR model from the statistical assessments of (R2) = 0.6715, (R2adj) = 0.61920, (Q2) = 0.5460 and (R2pred) of 0.5304, and the model parameters (AATS6i and VR1_Dze) were used in designing new derivative compounds with higher potency. The molecular docking studies between the derivative compounds and Maternal Embryonic Leucine Zipper Kinase (MELK) protein target revealed that ligand 2, 9 and 17 had the highest binding affinities of − 9.3, − 9.3 and − 8.9 kcal/mol which was found to be higher than the standard drug adriamycin with − 7.8 kcal/mol. The pharmacokinetics analysis carried out on the newly designed compounds revealed that all the compounds passed the drug-likeness te...
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Authors: Arthur, David Ebuka; Advisor: -; Participants: Akoji, Jibrin Noah; Sahnoun, Riadh; Okafor, Greatman C.; Abdullahi, Karimatu Lami; Abdullahi, Samira A.; Mgbemena, Charles (2021) - The result shows that PF-04691502 ligand best inhibited mTOR while occupying the Adenosine triphosphate (ATP)-binding site on the receptor. PF-04691502 had the best binding affinity with a reported value of − 39.261 kcal/mol, and a hydrogen bond energy contribution of − 8.326 kcal/mol. Polamid529 is also found to have a good binding affinity of − 36.75 kcal/mol with the receptor, but was less significant than that calculated for the reference or standard inhibitor (X6K) used (− 37.862 kcal/mol). Further analysis revealed that Palomid529 formed a more stable complex with the receptor than torin2 and X6K due to the significant hydrogen bond contributions it adds to its overall binding score.
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Authors: Aja, P. M.; Advisor: -; Participants: Agu, P. C.; Ezeh, E. M.; Awoke, J. N.; Ogwoni, H. A.; Deusdedit, Tusubira; Ekpono, E. U.; Igwenyi, I. O.; Alum, E. U.; Ugwuja, E. I.; Ibiam, A. U.; Afiukwa, C. A.; Adegboyega, Abayomi Emmanuel (2021) - Results for the binding affinities, docking poses, and the interactions showed that ML2, ML4-6, ML8-15, and MS1-5 are potential inhibitors of DHFR and BCL-2, respectively. In the ADMET profile, ML2 and ML4 showed the best drug-likeness by non-violation of Lipski Rule of Five. ML4-6, ML8, ML11, ML14-15, and MS1, MS3-5 exhibit high GI absorption; ML2, ML4-6, ML8, MS1, and MS5 are blood–brain barrier permeants. ML2, ML4, ML9, ML13, and MS2 do not interfere with any of the CYP450 isoforms. The toxicity profile showed that all the potential inhibitors are non-carcinogenic and non-hERG I (human ether-a-go-go related gene I) inhibitors. ML4, ML11, and MS4 are hepatotoxic and ML7, ML10, and MS4 are hERG II inhibitors. A plethora of insights on the toxic endpoints and lethal concentration va...
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Authors: Madanagopal, Premnath; Advisor: -; Participants: Muthusamy, Sathya; Prince, Prabhu Rajaiah; Pradhan, Satya Narayan (2023) - Prediction of T cell epitopes and prioritization
In this study, CTL epitopes were predicted using the IEDB MHC-I processing tool, whereas HTL epitopes were predicted using the IEDB MHC-II Binding Predictions tool and both types of T cell epitopes were predicted by the SMM approach against a set of human reference HLAs with adjusted IC50 value less than 50 nM. A total of 15 CTL epitopes and 3 HTL epitopes were shortlisted for eight selected antigenic proteins by applying several immunological filters as shown in Tables 1 and 2. All of the optimal epitopes, as well as their antigenicity, positioning and binding alleles, are documented in Tables 3 and 4. In addition, for the best possible epitopes, the corresponding alleles which have a moderate binding affinity (IC50 < 500 nM) were a...
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