Daniel M. Shadrack
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View article: The need for statistical physics in Africa: perspective and an illustration in drug delivery problems
The need for statistical physics in Africa: perspective and an illustration in drug delivery problems Open
The development of statistical physics in Africa is in its nascent stages, yet its application holds immense promise for advancing emerging research trends on the continent. This perspective paper, a product of a two-week workshop on bioph…
View article: Flavonoids from the leaves of Monanthotaxis filipes modulate PCSK9 and LDLR
Flavonoids from the leaves of Monanthotaxis filipes modulate PCSK9 and LDLR Open
View article: In Silico Analysis of Vitamin D Interactions with Aging Proteins: Docking, Molecular Dynamics, and Solvation Free Energy Studies
In Silico Analysis of Vitamin D Interactions with Aging Proteins: Docking, Molecular Dynamics, and Solvation Free Energy Studies Open
Aging is a natural process that is also influenced by some factors like the food someone eats, lifestyle decisions, and impacts on general health. Despite the recognized role of nutrition in modulating the molecular and cellular mechanisms…
View article: In-silico Analysis of Vitamin D Interactions with Aging Proteins: Docking, Molecular Dynamics, and Solvation-Free Energy Studies
In-silico Analysis of Vitamin D Interactions with Aging Proteins: Docking, Molecular Dynamics, and Solvation-Free Energy Studies Open
Aging is a natural process that is also influenced by some factors like food someone eats, lifestyle decisions, and impacts on general health. Despite the recognized role of nutrition in modulating the molecular and cellular mechanisms und…
View article: Drug repositioning identifies salvinorin A and deacetylgedunin (DCG) enriched plant extracts as novel inhibitors of Mpro, RBD–ACE2 and TMPRRS2 proteins
Drug repositioning identifies salvinorin A and deacetylgedunin (DCG) enriched plant extracts as novel inhibitors of Mpro, RBD–ACE2 and TMPRRS2 proteins Open
The coronavirus disease 2019 (COVID-19) has spread worldwide with severe health, social, and economic repercussions.
View article: Archaic connectivity between the sulfated heparan sulfate and the herpesviruses – An evolutionary potential for cross-species interactions
Archaic connectivity between the sulfated heparan sulfate and the herpesviruses – An evolutionary potential for cross-species interactions Open
View article: Flavonoids from the Leaves of Monanthotaxis Filipes Modulate Pcsk9 and Ldlr
Flavonoids from the Leaves of Monanthotaxis Filipes Modulate Pcsk9 and Ldlr Open
View article: A nanoscale study of the structure and electrical response of Sepia eumelanin
A nanoscale study of the structure and electrical response of Sepia eumelanin Open
Conductive-atomic force microscopy reveals a nanoscale electrical response from films obtained from ink formulations including Sepia melanin, a biopigment of interest for sustainable organic electronics.
View article: Flavonoids from the leaves of Monanthotaxis filipes modulate PCSK9 and LDLR
Flavonoids from the leaves of Monanthotaxis filipes modulate PCSK9 and LDLR Open
Raw NMR data (FIDs)
View article: Flavonoids from the leaves of Monanthotaxis filipes modulate PCSK9 and LDLR
Flavonoids from the leaves of Monanthotaxis filipes modulate PCSK9 and LDLR Open
Raw NMR data (FIDs)
View article: Rivea hypocrateriformis (Desr.) Choisy: An Overview of Its Ethnomedicinal Uses, Phytochemistry, and Biological Activities and Prospective Research Directions
Rivea hypocrateriformis (Desr.) Choisy: An Overview of Its Ethnomedicinal Uses, Phytochemistry, and Biological Activities and Prospective Research Directions Open
Rivea hypocrateriformis (Desr.) Choisy is a robust woody climbing shrub of the genus Rivea which is widely distributed in India, Nepal, Sri Lanka, Pakistan, Bangladesh, Myanmar, and Thailand. R. hypocrateriformis is a promising medicinal h…
View article: A Molecular Investigation of the Solvent Influence on Inter- and Intra-Molecular Hydrogen Bond Interaction of Linamarin
A Molecular Investigation of the Solvent Influence on Inter- and Intra-Molecular Hydrogen Bond Interaction of Linamarin Open
Linamarin has been reported to have anticancer activities; however, its extraction and isolation using different solvents yield a low amount. Therefore, understanding the physical properties, such as solvents’ solubility, membrane permeabi…
View article: Relaxed complex scheme and molecular dynamics simulation suggests small molecule inhibitor of human TMPRSS2 for combating COVID-19
Relaxed complex scheme and molecular dynamics simulation suggests small molecule inhibitor of human TMPRSS2 for combating COVID-19 Open
As the coronavirus disease 19 (COVID-19) pandemic continues to pose a health and economic crisis worldwide, the quest for drugs and/or vaccines against the virus continues. The human transmembrane protease serine 2 (TMPRSS2) has attracted …
View article: Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics
Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics Open
View article: Enhancing Virtual Screening Efficiency in the Discovery of Human TMPRSS2 Inhibitor for Combating COVID-19
Enhancing Virtual Screening Efficiency in the Discovery of Human TMPRSS2 Inhibitor for Combating COVID-19 Open
As the coronavirus disease 19 (COVID-19) pandemic continues to pose a health and economic crisis worldwide, the quest for drugs and/or vaccines against the virus continues. The human transmembrase protease serines 2 (TMPRSS2) has attracted…
View article: Accommodating receptor flexibility and free energy calculation to reduce false positive binders in the discovery of natural products blockers of SARS-COV-2 spike RBD-ACE2 interface
Accommodating receptor flexibility and free energy calculation to reduce false positive binders in the discovery of natural products blockers of SARS-COV-2 spike RBD-ACE2 interface Open
View article: Structural characterization of cassava linamarase-linamarin enzyme complex: an integrated computational approach
Structural characterization of cassava linamarase-linamarin enzyme complex: an integrated computational approach Open
Cassava linamarase is a hydrolyzing enzyme that belongs to a glycoside hydrolase family 1 (GH1). It is responsible for breaking down linamarin to toxic cyanide. The enzyme provides a defensive mechanism for plants against herbivores and ha…
View article: Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms
Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms Open
View article: Abrogating the nsp10–nsp16 switching mechanisms in SARS-CoV-2 by phytochemicals from <i>Withania somnifera</i>: a molecular dynamics study
Abrogating the nsp10–nsp16 switching mechanisms in SARS-CoV-2 by phytochemicals from <i>Withania somnifera</i>: a molecular dynamics study Open
The search for therapeutic small molecules and vaccines for Covid-19 treatment is an urgent but evolving topic. The virus has claimed over 3,782,490 lives (as of 12 June 2021), with the figure expected to rise due to the high versatility o…
View article: <i>In silico</i> study of the inhibition of SARS-COV-2 viral cell entry by neem tree extracts
<i>In silico</i> study of the inhibition of SARS-COV-2 viral cell entry by neem tree extracts Open
The outbreak of COVID-19, caused by SARS-COV-2, is responsible for higher mortality and morbidity rates across the globe.
View article: Cation–π interactions drive hydrophobic self-assembly and aggregation of niclosamide in water
Cation–π interactions drive hydrophobic self-assembly and aggregation of niclosamide in water Open
In this work, we have studied the aggregation properties of niclosamide in water by varying the number of monomers.
View article: CCDC 2014419: Experimental Crystal Structure Determination
CCDC 2014419: Experimental Crystal Structure Determination Open
View article: Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-4-{2,2-dichloro-1-[(3,5-dimethylphenyl)diazenyl]ethenyl}-<i>N</i>,<i>N</i>-dimethylaniline
Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-4-{2,2-dichloro-1-[(3,5-dimethylphenyl)diazenyl]ethenyl}-<i>N</i>,<i>N</i>-dimethylaniline Open
In the title compound, C 18 H 19 Cl 2 N 3 , the planes of the benzene rings subtend a dihedral angle of 77.07 (10)°. In the crystal, molecules are associated into inversion dimers via short Cl...Cl contacts [3.3763 (9) Å]. A Hirshfeld surf…
View article: In silico pharmacokinetic and molecular docking studies of N-cinnamoyltetraketide derivatives as inhibitors of cyclooxygenase-2 enzyme
In silico pharmacokinetic and molecular docking studies of N-cinnamoyltetraketide derivatives as inhibitors of cyclooxygenase-2 enzyme Open
Recent phytochemical analysis of Toussaintia orientalis leaves yielded series of novel bioactive N-cinnamoyltetraketide derivatives namely toussaintines A-G (t_1 - t_8) some portraying cytotoxicity against the triple negative aggressive hu…
View article: Polyamidoamine Dendrimers for Enhanced Solubility of Small Molecules and Other Desirable Properties for Site Specific Delivery: Insights from Experimental and Computational Studies
Polyamidoamine Dendrimers for Enhanced Solubility of Small Molecules and Other Desirable Properties for Site Specific Delivery: Insights from Experimental and Computational Studies Open
Clinical applications of many small molecules are limited due to poor solubility and lack of controlled release besides lack of other desirable properties. Experimental and computational studies have reported on the therapeutic potential o…
View article: Molecular Docking and ADMET Study of Emodin Derivatives as Anticancer Inhibitors of NAT2, COX2 and TOP1 Enzymes
Molecular Docking and ADMET Study of Emodin Derivatives as Anticancer Inhibitors of NAT2, COX2 and TOP1 Enzymes Open
Over the past years natural products and/or their derivatives have continued to provide cancer chemotherapeutics. Glycosides derivatives of emodin are known to possess anticancer activities. An in silico study was carried out to evaluate e…
View article: &lt;i&gt;In Silico&lt;/i&gt; Evaluation of Anti-Malarial Agents from &lt;i&gt;Hoslundia opposita&lt;/i&gt; as Inhibitors of &lt;i&gt;Plasmodium falciparum&lt;/i&gt; Lactate Dehydrogenase (P&lt;i&gt;f&lt;/i&gt;LDH) Enzyme
<i>In Silico</i> Evaluation of Anti-Malarial Agents from <i>Hoslundia opposita</i> as Inhibitors of <i>Plasmodium falciparum</i> Lactate Dehydrogenase (P<i>f</i>LDH) Enzyme Open
Malaria has continued to be a health and economic problem in Africa and the world at large. Many anti-malarial drugs have been rendered ineffective due to the emergence of resistant strains of Plamodium falciparum. A key malaria parasite e…
View article: Synthesis of Polyamidoamine Dendrimer for Encapsulating Tetramethylscutellarein for Potential Bioactivity Enhancement
Synthesis of Polyamidoamine Dendrimer for Encapsulating Tetramethylscutellarein for Potential Bioactivity Enhancement Open
The biomedical potential of flavonoids is normally restricted by their low water solubility. However, little has been reported on their encapsulation into polyamidoamine (PAMAM) dendrimers to improve their biomedical applications. Generati…