Gideon Adamu Shallangwa
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View article: Identification of Potential Anti-Tubercular Inhibitors through Virtual Screening, DFT, and Molecular Dynamics Simulation Studies
Identification of Potential Anti-Tubercular Inhibitors through Virtual Screening, DFT, and Molecular Dynamics Simulation Studies Open
View article: Design and evaluation of novel 1-(5-Isoquinolinesulfonyl) piperazine derivatives as potential Mycobacterium tuberculosis IMPDH Inhibitors: A comprehensive molecular modelling study
Design and evaluation of novel 1-(5-Isoquinolinesulfonyl) piperazine derivatives as potential Mycobacterium tuberculosis IMPDH Inhibitors: A comprehensive molecular modelling study Open
View article: In-silico design of potential mycobacterial membrane protein large 3 (MmpL3) inhibitors via 2D-QSAR, molecular docking, drug-likeness evaluation, and molecular dynamic simulation
In-silico design of potential mycobacterial membrane protein large 3 (MmpL3) inhibitors via 2D-QSAR, molecular docking, drug-likeness evaluation, and molecular dynamic simulation Open
The emergence of resistant strains of Mycobacterium tuberculosis (Mtb) poses a significant challenge to tuberculosis treatment, highlighting the need for novel anti-TB agents. This study aims to design and evaluate potential MmpL3 inhibito…
View article: Design and screening of novel geniposide derivatives as xanthine oxidase inhibitors for hyperuricemia treatment using QSAR, Molecular docking, Molecular dynamics simulation, ADMET, and DFT Approaches
Design and screening of novel geniposide derivatives as xanthine oxidase inhibitors for hyperuricemia treatment using QSAR, Molecular docking, Molecular dynamics simulation, ADMET, and DFT Approaches Open
View article: Computational Design and Evaluation of N-Aryl Oxamic Acid Derivatives Targeting Mycobacterium Tuberculosis Protein Tyrosine Phosphatase B (PtpB): 2D-QSAR, Molecular docking, MD Simulations, DFT, and Pharmacokinetic Profiling
Computational Design and Evaluation of N-Aryl Oxamic Acid Derivatives Targeting Mycobacterium Tuberculosis Protein Tyrosine Phosphatase B (PtpB): 2D-QSAR, Molecular docking, MD Simulations, DFT, and Pharmacokinetic Profiling Open
Tuberculosis (TB), caused by Mycobacterium tuberculosis, continues to pose a significant public health burden worldwide, especially with the rising prevalence of multidrug-resistant and extensively drug-resistant strains. This study presen…
View article: Molecular docking studies for investigating and evaluating some active compounds as potent anti-tubercular agents against InhA Inhibitors: In-Silico design, MD Simulation, DFT and Pharmacokinetics studies
Molecular docking studies for investigating and evaluating some active compounds as potent anti-tubercular agents against InhA Inhibitors: In-Silico design, MD Simulation, DFT and Pharmacokinetics studies Open
The ongoing global challenge posed by drug-resistant strains of Mycobacterium tuberculosis underscores the urgent need for novel therapeutic strategies. In this study, a comprehensive in silico approach was utilized to design, analyse, and…
View article: Accelerated discovery of high-density pyrazole-based energetic materials using machine learning and density functional theory
Accelerated discovery of high-density pyrazole-based energetic materials using machine learning and density functional theory Open
Pyrazole-based energetic materials are heterocyclic aromatic compounds characterized by unique structural configuration that promotes high energy content per unit mass and crystal density. These desirable properties render them particularl…
View article: Ligand-based design of potent Dipeptidyl Peptidase-IV (DPP-IV) inhibitors in heterocyclic compounds using QSAR, docking, ADMET, and pharmacological profiling for anti-diabetic potential.
Ligand-based design of potent Dipeptidyl Peptidase-IV (DPP-IV) inhibitors in heterocyclic compounds using QSAR, docking, ADMET, and pharmacological profiling for anti-diabetic potential. Open
ABSTRACT Type 2 Diabetes Mellitus (T2DM) is characterized by high glucose levels in the blood and impaired insulin function, often leading to complications like visual impairment, amputation, and nephropathy. It is a global health challeng…
View article: In-silico analysis and design of quinoline-based hybrids with oxadiazole and triazole frameworks as anti-diabetic agents
In-silico analysis and design of quinoline-based hybrids with oxadiazole and triazole frameworks as anti-diabetic agents Open
In this study, a quantitative structure-activity relationship (QSAR) approach was employed to predict the inhibitory activities of quinoline-based hybrids as potential inhibitors of α-glucosidase, an enzyme crucial in carbohydrate metaboli…
View article: Structure-based Virtual Screening, and Design of Some Lead Compounds as Inhibitors of Kras-G12D of Pancreatic Cancer
Structure-based Virtual Screening, and Design of Some Lead Compounds as Inhibitors of Kras-G12D of Pancreatic Cancer Open
Pancreatic cancer is an abnormal cell growth in the pancreas. In 2021, approximately 60,430 individuals were diagnosed in the USA, with the annual increasing incidence rates. Pancreatic cancer is anticipated to become the second leading ca…
View article: In-silico design of some tetrazoloquinoline analogs as potent inhibitors of DNA gyrase of Salmonella typhi: QSAR modeling, molecular docking, MD simulation, and ADMET profiling
In-silico design of some tetrazoloquinoline analogs as potent inhibitors of DNA gyrase of Salmonella typhi: QSAR modeling, molecular docking, MD simulation, and ADMET profiling Open
The rising incidences of multi-drug resistance in Salmonella typhi have made the WHO to enlist the bacteria among the highest priority pathogens group that requires urgent attention. In search of novel drug candidates with strong antagonis…
View article: In silico exploration of 6-sulfonyl-8-nitrobenzothiazinone derivatives as mycobacterium tuberculosis GyrB inhibitors: Molecular docking, md simulation, DFT, and pharmacokinetic studies
In silico exploration of 6-sulfonyl-8-nitrobenzothiazinone derivatives as mycobacterium tuberculosis GyrB inhibitors: Molecular docking, md simulation, DFT, and pharmacokinetic studies Open
View article: Indole Carboxamide Derivatives as Potential Mmpl3 Inhibitors Against Mycobacterium Tuberculosis: In Silico Design, 2d-Qsar, Molecular Docking, Molecular Dynamics, Dft, and Admet Studies
Indole Carboxamide Derivatives as Potential Mmpl3 Inhibitors Against Mycobacterium Tuberculosis: In Silico Design, 2d-Qsar, Molecular Docking, Molecular Dynamics, Dft, and Admet Studies Open
View article: Molecular design, ADMET evaluation, and molecular dynamic simulation of some potent sulfonamide-based compounds as anti-tuberculosis agents
Molecular design, ADMET evaluation, and molecular dynamic simulation of some potent sulfonamide-based compounds as anti-tuberculosis agents Open
View article: QSAR, molecular docking, molecular dynamics and DFT-based design of novel Quinoline-2-yl (piperazin-1-yl) inhibitors of hepatitis C virus
QSAR, molecular docking, molecular dynamics and DFT-based design of novel Quinoline-2-yl (piperazin-1-yl) inhibitors of hepatitis C virus Open
View article: Computational design, pharmacokinetics, molecular docking and molecular dynamic simulation of novel anti-tubercular inhibitors
Computational design, pharmacokinetics, molecular docking and molecular dynamic simulation of novel anti-tubercular inhibitors Open
View article: Some Divalent Metal Chelates of Methionine and Leucine: Structural Aspects, Free Radical Scavenging, and Antimicrobial Activity Explorations
Some Divalent Metal Chelates of Methionine and Leucine: Structural Aspects, Free Radical Scavenging, and Antimicrobial Activity Explorations Open
View article: Design of some phthalazine molecules as novel VEGFR-2 target inhibitors through 3D-QSAR modeling, molecular docking and dynamic simulation and pharmacokinetics profiling
Design of some phthalazine molecules as novel VEGFR-2 target inhibitors through 3D-QSAR modeling, molecular docking and dynamic simulation and pharmacokinetics profiling Open
View article: Computer-aided molecular modeling and design studies of some N-(4-(dimethyl amino) phenyl)-4-methoxy-3-propionamidobenzamide derivatives as NS5B polymerase inhibitors
Computer-aided molecular modeling and design studies of some N-(4-(dimethyl amino) phenyl)-4-methoxy-3-propionamidobenzamide derivatives as NS5B polymerase inhibitors Open
Hepatitis C Virus (HCV) is a stealthy ailment, and most people are unaware they have it in the early stages. Insilco modeling was used to develop a model with high predictive power for N-(4-(dimethyl amino) phenyl)-4-methoxy-3-propionamido…
View article: Plant Disease Detection Using Yolo Machine Learning Approach
Plant Disease Detection Using Yolo Machine Learning Approach Open
Artificial intelligence and deep learning models are utilised in health, IT, animal and plant research, and more. Maize, one of the most widely eaten crops globally, is susceptible to a wide variety of disease that impede its development a…
View article: Comparison of Protease Activity between Two Fungal Strains and Commercial Rennet on Different Substrates
Comparison of Protease Activity between Two Fungal Strains and Commercial Rennet on Different Substrates Open
The protease activity (PA) of Aspergillus niger and Fusarium oxysporum, along with commercial rennet (CR), was evaluated using various agro-industrial wastes as substrates. Both fungal strains and CR exhibited significant protease activity…
View article: Theoretical Investigation and Design of Bioactive Quinoline Derivatives as Inhibitors of DNA Gyrase of Salmonella typhi
Theoretical Investigation and Design of Bioactive Quinoline Derivatives as Inhibitors of DNA Gyrase of Salmonella typhi Open
The ever-increasing rate of resistance to existing antibiotics by Salmonella typhi has made the search for novel drug candidates a necessity. In this study, Molecular docking technique was used to screen 18 bioactive quinoline derivatives …
View article: Amino acid‐decorated mesoporous silica nanoparticles loaded with titanocene derivatives for targeted anticancer studies
Amino acid‐decorated mesoporous silica nanoparticles loaded with titanocene derivatives for targeted anticancer studies Open
Nanostructured materials possess promising potential for cancer therapy through precise adjustment of their functionalization and physicochemical attributes. This study primarily focuses on the synthesis and characterization of mesoporous …
View article: Exploring the potential of 2-arylbenzimidazole scaffolds as novel α-amylase inhibitors: QSAR, molecular docking, simulation and pharmacokinetic studies
Exploring the potential of 2-arylbenzimidazole scaffolds as novel α-amylase inhibitors: QSAR, molecular docking, simulation and pharmacokinetic studies Open
View article: DFT studies on structure, electronics, bonding nature, NBO analysis, thermodynamic properties, molecular docking, and MM-GBSA evaluation of 4-methyl-3-[2-(4-nitrophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-amido]benzoic acid: a potent inhibitor of Graves’ disease
DFT studies on structure, electronics, bonding nature, NBO analysis, thermodynamic properties, molecular docking, and MM-GBSA evaluation of 4-methyl-3-[2-(4-nitrophenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-amido]benzoic acid: a potent inhibitor of Graves’ disease Open
View article: Syntheses and determination of activities of some metal(II) complexes with derivatives of a novel vanillin–tryptophan Schiff base ligand
Syntheses and determination of activities of some metal(II) complexes with derivatives of a novel vanillin–tryptophan Schiff base ligand Open
View article: Vanadocene-functionalized mesoporous silica nanoparticles: platforms for the development of theranostic materials against breast cancer
Vanadocene-functionalized mesoporous silica nanoparticles: platforms for the development of theranostic materials against breast cancer Open
Nanoscale materials have demonstrated a very high potential in anticancer therapy by properly adjusting their functionalization and physicochemical properties. Herein, we report the synthesis of some novel vanadocene-loaded silica-based na…
View article: Evaluation of novel Anti-SARS-CoV-2 compounds by targeting nucleoprotein and envelope protein through homology modeling, docking simulations, ADMET, and molecular dynamic simulations with the MM/GBSA calculation
Evaluation of novel Anti-SARS-CoV-2 compounds by targeting nucleoprotein and envelope protein through homology modeling, docking simulations, ADMET, and molecular dynamic simulations with the MM/GBSA calculation Open
The current prominent virus that induces severe acute respiratory syndrome is SARS-CoV-2. The incidence of COVID-19 cases is increasing, necessitating the immediate development of effective treatments. Our objective was to employ an in-sil…
View article: Computer aided design of novel antibiotic drug candidate against multidrug resistant strains of Salmonella typhi from pyridine-substituted coumarins
Computer aided design of novel antibiotic drug candidate against multidrug resistant strains of Salmonella typhi from pyridine-substituted coumarins Open
Background The rising cases of resistance to existing antibiotics by Salmonella typhi , has made the development of novel drug candidates a necessity. In this study, a data set of antibacterial pyridine substituted coumarins were subjected…
View article: In silico screening, pharmacokinetic, DFT, and dynamics simulation study of ant-hepatitis C virus compounds as potential NS5B Polymerase inhibitors
In silico screening, pharmacokinetic, DFT, and dynamics simulation study of ant-hepatitis C virus compounds as potential NS5B Polymerase inhibitors Open
Cirrhosis, hepatocellular carcinoma, and other serious liver diseases are caused by the hepatitis C virus (HCV) infection. An oral NS5B inhibitor for the therapy of HCV called Sofosbuvir has received approval. However, its high cost and nu…