Current Research
Development of super-polymer absorbent materials from natural products and enhancement of Nigerian raw materials for cosmetic production.
Natural ProductsCosmeticsMaterials
NATURAL PRODUCT & COMPUTATIONAL CHEMISTRY
Dr. Musa
Runde
Researcher, academic and chemistry educator working across natural products, essential oils, computational chemistry, materials modelling and applied research.
69Publications
listed publicly
listed publicly
3Core research
directions
directions
∞Collaborative
possibilities
possibilities
Research & Innovation
Current affiliationNational Open University of Nigeria
Research areaNatural Product & Computational Chemistry
RESEARCH
Research that connects chemistry, nature and computation.
From natural-product chemistry to computational modelling, the research programme brings together laboratory investigation, analytical chemistry and in-silico approaches.
Past Research
Essential oils in health and natural-product approaches to the management of postpartum haemorrhage.
Essential OilsHealthNatural Medicine
Future Research
Identification of natural-product markers for detection of hard drugs, with an emphasis on analytical and computational methods.
Analytical ChemistryForensicsMarkers
PUBLICATIONS
Academic research articles
2026
Theoretical investigation of the adsorption and sensing behavior of cephapirin on transition metal doped gallium nitride single-walled nanotubes
Search this title on Google Scholar ↗2026
Adsorption performances of boron and oxygen co-doping of carbon materials as sensors for ciprofloxacin: a DFT investigation
Search this title on Google Scholar ↗2026
Comparative DPPH Radical Scavenging Activity, Phytochemical Profiling, FT-IR Analysis, and In-silico Molecular Docking Studies of Sap (Latex) from Jatropha Species
Search this title on Google Scholar ↗2026
Computational evaluation of the interactions of polycyclic aromatic hydrocarbons with a human receptor via DFT and molecular docking
Search this title on Google Scholar ↗2026
Antioxidant Evaluation of Jatropha gossypiifolia Leaf and Stem Bark Extract: Phytochemical Assays, Chemical Fingerprinting, and Molecular Docking Studies
Search this title on Google Scholar ↗2026
A novel Nickel(II) complex bearing 1-ethylpiperazine: Preparation, crystal structure investigation, in vitro DPPH·+ and ABTS·+ Studies targeting cancer receptors
Search this title on Google Scholar ↗2026
Comparative Analysis of Oil Yield, Fatty Acid Composition (GC-MS), Functional Groups (FTIR), and UV Radiation Absorbance of Nine Underutilized Nigerian Seed Oils: Implications for Sunscreen, Cosmetic, and Food Applications
Search this title on Google Scholar ↗2026
Structure–property relationships in heteroatom-doped g-C3N4 nanocarriers for cimetidine: a computational study
Search this title on Google Scholar ↗2026
In-silico design of Phosphorus-doped endohedral fullerenes (Sc3P@C80) as sensors for anticancer drug: A DFT study of Metformin (MFM) adsorption
Search this title on Google Scholar ↗2026
Retraction notice to “Investigating the anti-filarial efficacy and molecular interactions of thiadiazol derivative: Insight from quantum chemical calculations, pharmacokinetics, and molecular docking studies” [Chemical Physics Impact 8 (2024) 100459]
Search this title on Google Scholar ↗2026
Chemical tailoring of heteroatom (P, S, Si) doping of COF-PEDOT for adsorption of paracetamol: perspective from DFT studies
Search this title on Google Scholar ↗2026
Synthesis, Crystal, Electronic, and Supramolecular Characterization of new 1,2-bis(1-(5-bromothiophen-2-yl)ethylidene)hydrazine (5BEH): Insights from XRD, DFT, Hirshfeld Analysis, Molecular Docking, and ADMET Studies
Search this title on Google Scholar ↗2026
Computational Modeling and Assessment of Si@GRP as an Innovative Esomeprazole Drug Delivery System: A DFT Investigation
Search this title on Google Scholar ↗2026
New cobalt(II) complex of 1-ethylpiperazine: syntheses, crystal structure characterization, Hirshfeld analysis and molecular docking studies for a promising anti-malaria agent
Search this title on Google Scholar ↗2026
Hydrogen storage potential of beryllium-decorated chalcogenated hetero[8]circulenes: Insight from a theoretical perspective
Search this title on Google Scholar ↗2025
Comparative Analysis of Mechanically Extracted Oils from Underutilized Seeds: Yield, Physicochemical Properties, and Antioxidant Potential for Industrial Applications
Search this title on Google Scholar ↗2025
Unveiling the catalytic versatility of transition metal-doped coal char systems for hydrogen evolution reaction: a first-principles approach
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In-Silico Evaluation of Nonsteroidal Anti-inflammatory Drugs as Antimicrobial Agents Against MDR Urinary Tract Infections
Search this title on Google Scholar ↗2025
Impact of polar (DMSO, ethanol, water) solvation on geometry, spectroscopy (FT-IR, UV, NMR), quantum chemical parameters, and the antifungal activities of benzothiazole derivative by molecular docking approach [Chemical Physics Impact 7 (2023) 100348]
Search this title on Google Scholar ↗2025
Computational investigation of platinum-encapsulated, copper-decorated fullerene (Cu-Pt@C60) for the detection and adsorption of SF6 decomposition gases
Search this title on Google Scholar ↗2025
Retraction notice to “Gas chromatography/mass spectrometry analysis and uv absorptivity of bio-oils extracted from some locally grown plant seeds in nothern Nigeria” [Heliyon 9 (2023) e20872]
Search this title on Google Scholar ↗2025
Insights into the Tunability of SrHI Matlockite and Its Group 4 Transition Metal-Doped Derivatives (TiHI, ZrHI, HfHI) for Advanced Electronic, Photocatalytic, Optoelectronic, and Hydrogen Storage Applications: First-Principles Calculations
Search this title on Google Scholar ↗2025
Tunable single-atom transition metal graphynes as electrocatalysts for hydrogen evolution: A DFT perspective
Search this title on Google Scholar ↗2025
Physicochemical, Antioxidant, and Antimicrobial Evaluation of a Multifunctional Natural Base Oil
Search this title on Google Scholar ↗2025
Insight into the chemical tailoring of nanotube and its metal-doped derivatives for fuel oil desulfurization: First-principles studies
Search this title on Google Scholar ↗2025
Design and comparative evaluation of liposomes and ultra-flexible combisomes incorporating stratum corneum lipids for the delivery of 4-hydroxytamoxifen and thymoquinone
Search this title on Google Scholar ↗2025
Insight into the effect of Mg-substitution on the electronic, optoelectronic, and hydrogen storage density of NbH2 fluorite structured: a DFT study
Search this title on Google Scholar ↗2025
Exploring Group 13 (B, Al, Ga, In) mono-doped fullerenes (C59X) for methane adsorption: a DFT and QTAIM investigation
Search this title on Google Scholar ↗2025
A Computational Study of Organosulfur Adsorption on Silicon Fullerenes: Implications for Improving Environmental Safety
Search this title on Google Scholar ↗2025
Adsorption and sensor properties of NO2 and SO2 gases by Palladium and Silicon modified fullerene material: A computational study
Search this title on Google Scholar ↗2025
Chemically modified silicon carbide nanotubes by indium mono-doping and doping with antimony, tin, and tellurium as sensors for polychlorinated dibenzo dioxins (PCDDs): Outlook from a computational perspective
Search this title on Google Scholar ↗2025
First-Principles investigation of the Structural, Electronic and Lattice Dynamics of CsCrX3 (X = O, S, Se, Te) Perovskites
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Nickel-doped Zeolite cluster as adsorbent material for the adsorption of biodiesel oxidation products: Approach from computational study
Search this title on Google Scholar ↗2025
Improving the Optical and Quantum-Electronic Properties of Pyromellitic Diimide by Thionation: A DFT Study with Promising Applications in Molecular Wires
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Hydrogen encapsulation properties of heteroatoms doped fullerenes: A DFT study for potential hydrogen storage application
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DFT study on VOC detection by Helicobacter pylori using encapsulated and mono-doped gold and silver anchored fullerene C60
Search this title on Google Scholar ↗2025
Titanium and copper tailoring of fullerene (Cu-Ti@C60) as a sensor nanostructured for toxic gas pollutants: A DFT study
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Computational exploration of the chemical impact of cobalt group transition metals (TM: Co, Rh, Ir) on surface-tailored silicon carbide nanotubes (TM@SiCNTs) for trichloromethane gas adsorption
Search this title on Google Scholar ↗2025
Silicon and phosphorus co-doping of aluminium nitride nanotube (SiP-AlNNT) as sensors for polycyclic aromatic hydrocarbon fuel pollutants: A computational approach
Search this title on Google Scholar ↗2025
Structural Features, Noncovalent Interactions and Quantum Chemical Insights of a Novel Organofluorine Compound (C7H7F3N)2(NO3)2
Search this title on Google Scholar ↗2025
Hydrogen Storage Potential of Be-Decorated Chalcogenated Hetero[8]Circulenes: A Combined DFT and Molecular Dynamics Study
Search this title on Google Scholar ↗2025
Computational Insights into Heteroatom-Modified Covalent Organic Frameworks as Sensors and Photocatalysts for Dichlorodiphenyltrichloroethane (DDT)
Search this title on Google Scholar ↗2024
Investigation on X-ray diffraction, IR, UV-visible, Fluorescence, Thermogravimetric, DFT studies, and Molecular docking approach of a new C6H17.16Cl3CuN3O0.58 complex
Search this title on Google Scholar ↗2024
Implication of group 13 elements for the tailoring of Fe3H hydride perovskites for optoelectronic and hydrogen storage applications: An intuition from theoretical study
Search this title on Google Scholar ↗2024
Enhanced tetracycline degradation using UV/Fenton/titanium dioxide (TiO2) hybrid process
Search this title on Google Scholar ↗2024
Structural, electronic characterization, and antiviral potential of a thiadiazol derivative targeting nucleoprotein of Lassa fever virus: insights from DFT investigation, pharmacokinetic, and molecular docking
Search this title on Google Scholar ↗2024
Comprehensive computational and pharmacokinetic investigation of an amide derivative (C34H34N8O4S2) as a potential drug candidate for tuberculosis: Unraveling structural analysis and reactivity descriptors
Search this title on Google Scholar ↗2024
Elucidating the antibacterial efficacy of thiadiazol derivative against carbapenem-resistant Klebsiella pneumoniae and Pseudomonas aeruginosa: An in-silico perspective
Search this title on Google Scholar ↗2024
Investigating the anti-filarial efficacy and molecular interactions of thiadiazol derivative: Insight from quantum chemical calculations, pharmacokinetics, and molecular docking studies
Search this title on Google Scholar ↗2024
Elucidating the structural basis for the enhanced antifungal activity of amide derivative against Candida albicans: a comprehensive computational investigation
Search this title on Google Scholar ↗2024
Experimental and Theoretical Investigations of Photolytic and Photocatalysed Degradations of Crystal Violet Dye (CVD) in Water by oyster shells derived CaO nanoparticles (CaO-NP)
Search this title on Google Scholar ↗2024
Application of periwinkle shell for the synthesis of calcium oxide nanoparticles and in the remediation of Pb-contaminated water
Search this title on Google Scholar ↗2023
Determination of Phyto-Constituents of Leaves and Tuber-like Roots of Momordica cymbalaria (Bworhauyala) Grown in Admawa State, Nigeria
Search this title on Google Scholar ↗2023
Impact of polar (DMSO, ethanol, water) solvation on Geometry, Spectroscopy (FT-IR, UV, NMR), Quantum chemical parameters, and the antifungal activities of benzothiazole derivative by Molecular docking approach
Search this title on Google Scholar ↗2023
Gas chromatography/mass spectrometry analysis and uv absorptivity of bio-oils extracted from some locally grown plant seeds in nothern Nigeria
Search this title on Google Scholar ↗2023
Elucidating the efficacy of plant-derived triterpenoids for treating urinary tract infections: insights from experimental investigation, quantum chemical analysis, and molecular docking
Search this title on Google Scholar ↗2023
Isolation, vibrational analysis, quantum chemical studies, nature of bonding, and molecular docking studies of triterpenoid isolates from Ganoderma lucidum as potent typhoid fever agent
Search this title on Google Scholar ↗2023
Quantum chemical studies, spectroscopic NMR and FT-IR analysis, and molecular docking investigation of 3,3′-di-O-methyl ellagic acid (DMA) as a potent Mycobacterium tuberculosis agent
Search this title on Google Scholar ↗2023
Application of Periwinkle Shell for the Synthesis of Calcium Oxide Nanoparticles and in the Remediation of Pb2+ Contaminated Water
Search this title on Google Scholar ↗2022
Validation of Essential oils’ Gas Chromatography, Mass Spectrometry Compositional Analysis Using System Independent Parameters; Kovat Index and Fragmentation Pattern
Search this title on Google Scholar ↗2020
Proximate Composition of Leaf and Phytochemical Screening of Leaf, Stem and Root of Tridax procumbens Cultivated in North-East Nigeria
Search this title on Google Scholar ↗2020
Compositional Analysis and Anti-oxidant Assessment of Essential Oils of some Aromatic Plants from North-East Nigeria
Search this title on Google Scholar ↗2020
Comparative Studies of Gasoline Samples Used in Nigeria
Search this title on Google Scholar ↗2020
ANTIMICROBIAL PROPERTIES OF ESSENTIAL OILS FROM SOME MEDICINAL PLANTS
Search this title on Google Scholar ↗2020
Validation of Perception of Some Nigerians on the Origin and Use of Phyto-remedies in Management of Covid 19; An Overview of Social Media Respondents
Search this title on Google Scholar ↗2018
Antioxidant and antimicrobial activity of essential oils extracted from aromatic plants
Search this title on Google Scholar ↗2015
Extraction, Compositional Analysis and Trypanocidal Activities of Essential Oils of Four Aromatic Plants Obtained From North-Eastern Nigeria
Search this title on Google Scholar ↗2015
Compositional analysis and Antimycobacterium Tuberculosis Activity of Essential Oil of Hyptis Suaveolens Lamiceae
Search this title on Google Scholar ↗2013
Compositional Analysis and Antimycobacterium Tuberculosis Activity of Essential Oil of Hyptis Spicigera Lamiceae Obtained from North-Eastern Nigeria
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Publication source note: The supplied Google Scholar profile was used as the requested reference. Google Scholar's page could not be directly fetched during this build, so the publication titles were cross-checked against Dr. Runde's publicly indexed ResearchGate publication record, which currently lists 69 publications. Please verify any final bibliographic metadata against Google Scholar before launch.
PATENTS & INNOVATION
Research translated into practical solutions.
Tripple Action Sunscreen Formulation From Multifunctional Non-Volatile Natural Oils Sources for Hypopigmented Skin
Method for the Extraction of Essential Oils using Steam Extractor Coupled with Highly Efficient Cooling System
Haeme Detector for Postpartum Haemorrhage
LABORATORY
A visual record of laboratory work.
The supplied photographs document laboratory activities, equipment, experiments, demonstrations, academic events and research engagement.
View photo gallery
TEACHING
Teaching & academic engagement
CHM 305
Organic Chemistry II
CHM 315
Carbohydrates Chemistry
COLLABORATION
Networks for research, translation and impact.
01
NOUN Drosophila Laboratory
02
Raw Material Research and Development Council
03
Tropical Derma Research and Training Institute
04
Saveetha Medical and Dental Institute, Chennai, India
AFFILIATION
Institutional, research-group and professional connections.
Institutional
- National Open University of Nigeria
- Saveetha Medical and Dental Institute
- Tropical Derma Research and Training Institute
Research Groups
- NOUN–Technology Enhanced Research Group
- Computational and Bio-Simulation Research
- TETFAIR 4 Haeme Detector for PPH Project
Professional
- Chemical Society of Nigeria
- Institute of Chartered Chemists of Nigeria
- Mycological Society of Nigeria
- Society of Essential Oils Distillers and Analysts
- Nigeria Society of Cosmetic Scientists
SOCIAL EVENTS · LABORATORY · COMMERCIALIZATION
Research in photographs
All supplied photographs are included in this gallery.
BLOG
Research notes & updates
This section is ready for future articles, research announcements, conference reports and innovation updates.
CONTACT
Connect with Dr. Musa Runde
For research collaboration, academic engagement, teaching, laboratory partnerships and innovation enquiries.