Conrad Veranso Simoben

Conrad Veranso Simoben
Martin Luther University Halle-Wittenberg | MLU · Institute of Pharmacy

Doctor of Philosophy

About

53
Publications
47,619
Reads
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661
Citations
Citations since 2017
34 Research Items
564 Citations
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2017201820192020202120222023020406080100120
2017201820192020202120222023020406080100120
2017201820192020202120222023020406080100120
Introduction
A forward-thinking medicinal chemist researcher having a strong background in CADD and small drug-like molecule database construction for applications in CADD. Effective and confident communicator, with soft and hard skills based on trainings received as well as oral and writing skills to build prolific collaborations in different aspects of research. I aim at long-lasting research projects as demonstrated with >15 peer-reviewed scientific publications that renders complex scientific concepts accessible to audiences of various backgrounds, thus promoting trust and respect of peers and collaborators. Teamwork and easy-integration in a multicultural environment and proven ability to meet tight deadlines by working in a fast-paced work environment led to the identification of novel HDACis
Additional affiliations
October 2016 - March 2021
Martin Luther University Halle-Wittenberg
Position
  • PhD Student
Description
  • The Search for novel and Natural Products (NPs) based Inhibitors and Modulators of Epigenetic Targets in Anti-Schistosoma Drug Discovery as well as the development of NPs databases for compounds isolated from African medicinal source species
August 2013 - April 2016
University of Buea
Position
  • Intern student
Description
  • At the centre, I assist in: - generating 3D structures for data base construction - Calculation of drug likeness parameters using recommended and standard descriptors - performing molecular docking using MOE, AutoDUCK, and ArgusLAB
October 2012 - July 2015
University of Buea
Position
  • Graduate Student (MSc)
Education
October 2018 - January 2019
Code Academy
Field of study
  • Programming
October 2016 - March 2021
Martin Luther University Halle-Wittenberg
Field of study
  • Pharmaceutical Chemistry
April 2016 - September 2016
Goethe-Institut, Göttingen
Field of study
  • German Language

Publications

Publications (53)
Article
Full-text available
Current antiviral drug discovery efforts face many challenges, including development of new drugs during an outbreak and coping with drug resistance due to rapidly accumulating viral mutations. Emerging artificial intelligence and machine learning (AI/ML) methods can accelerate anti-infective drug discovery and have the potential to reduce overall...
Article
Schistosomiasis is a major neglected parasitic disease that affects more than 265 million people worldwide and for which the control strategy consists of mass treatment with the only available drug, praziquantel. In this study, we chemically optimized our previously reported benzhydroxamate-based inhibitors of Schistosoma mansoni histone deacetylas...
Article
Full-text available
Histone-modifying proteins have been identified as promising targets to treat several diseases including cancer and parasitic ailments. In silico methods have been incorporated within a variety of drug discovery programs to facilitate the identification and development of novel lead compounds. In this study, we explore the binding modes of a series...
Article
Full-text available
A new iboga-vobasine-type isomeric bisindole alkaloid named voacamine A (1), along with eight known compounds—voacangine (2), voacristine (3), coronaridine (4), tabernanthine (5), iboxygaine (6), voacamine (7), voacorine (8) and conoduramine (9)—were isolated from the stem bark of Voacangaafricana. The structures of the compounds were determined by...
Article
Full-text available
A new iboga-vobasine-with eight known compounds, voacangine (iboxygaine (6), voacamine (7), voacorine (bark of Voacanga africana. The structures of the compounds were determined by comprehensive spectroscopic analyses. Compounds the microfilariae (Mf) and adult male worms of but were only moderately active on the adult female worms upon biochemical...
Article
Full-text available
Antimicrobial resistance is an emerging global health threat necessitating the rapid development of novel antimicrobials. Remarkably, the vast majority of currently available antibiotics are natural products (NPs) isolated from streptomycetes, soil-dwelling bacteria of the genus Streptomyces. However, there is still a huge reservoir of streptomycet...
Article
Full-text available
Medicinal plants have widely been used in the traditional treatment of ailments and have been proven effective. Their contribution still holds an important place in modern drug discovery due to their chemical, and biological diversities. However, the poor documentation of traditional medicine, in developing African countries for instance, can lead...
Article
Full-text available
Medicinal plants have widely been used in the traditional treatment of ailments and have been proven effective. Their contribution still holds an important place in modern drug discovery due to their chemical, and biological diversities. However, the poor documentation of traditional medicine, in developing African countries for instance, can lead...
Article
Full-text available
Current antiretroviral therapies used for HIV management do not target latent viral reservoirs in humans. The experimental “shock-and-kill” therapeutic approach involves use of latency-reversal agents (LRAs) that reactivate HIV expression in reservoir-containing cells, followed by infected cell elimination through viral or host immune cytopathic ef...
Article
The development and application of computer-aided drug design/discovery (CADD) techniques (such as structured-base virtual screening, ligand-based virtual screening and neural networks approaches) are on the point of disintermediation in the pharmaceutical drug discovery processes. Application of these CADD methods are standing out positively as co...
Presentation
Schistosomiasis; a common intravascular infection in human caused by trematodes of the genus Schistosoma. It is an example of such a disease that is nowadays targeted for treatment via HDAC inhibitors. Reported drawbacks (such as lack of efficacy against immature parasites, reduced efficacy against some Schistosoma spp and drug resistance in labora...
Poster
Full-text available
Schistosomiasis; a common intravascular infection in human caused by trematodes of the genus Schistosoma. It is an example of such a disease that is nowadays targeted for treatment via HDAC inhibitors. Reported drawbacks (such as lack of efficacy against immature parasites, reduced efficacy against some Schistosoma spp and drug resistance in labora...
Article
Full-text available
Urease enzyme (UE) has been reported to be a potent virulence factor for Helicobacter pylori (HP) bacteria indicated to be responsible for various gastrointestinal diseases. Therefore, the spread of HP, currently regarded by the World Health Organization as a class 1 carcinogen, could be better controlled by targeting UE. It is in this line that we...
Article
For two decades, a classical pharmacophore model comprising a zinc binding group, a linker and a cap group, has been used for the development of histone deacetylase (HDAC) inhibitors. However, some of the recently reported selective HDAC inhibitors targeting additional, usually subtype specific, cavities in the binding pocket show supplementary fea...
Conference Paper
Full-text available
Background: Parasitic diseases represent a burden to the world at large and are undoubtedly a serious threat to man and domesticated animals. They threaten almost one-third of the world's population especially in tropical and developing countries/territories.[1] Currently, there are no vaccines for their prevention and the parasites are increasingl...
Conference Paper
With the continuous search for new drugs to combat diseases, the topic of interest to medicinal chemist researchers is the search for new active compounds containing different core structures. Medicinal plants represent a potential source for the search of these new scaffolds. The criteria for choosing a particular natural product for studies were...
Article
Full-text available
Parasitic diseases continue to represent a threat on a global scale, particularly among the poorest countries in the world. This is particularly because of the absence of vaccines, and in some cases, resistance against available drugs, currently being used for their treatment. In this review emphasis is laid on natural products and scaffolds from A...
Conference Paper
Full-text available
Medicinal plants are known to represent a potential source for the search of new drugs against several ailments as it is belief to have significant advantages as lead molecules over synthetic molecules. 1,2 About 80% of the African population turn to rely on the highly diverse flora and fauna of the continent as a primary source of healthcare. 2 To...
Article
Full-text available
A promising means in the search of new small molecules for the treatment of schistosomiasis (amongst other parasitic ailments) is by targeting the parasitic epigenome. In the present study, a docking based virtual screening procedure using the crystal structure of histone deacetylase 8 fromSchistosoma mansoni(smHDAC8) was designed. From the develop...
Preprint
Parasitic diseases continue represent a threat on a global scale, particularly among the poorest countries in the world. This is particularly because of the absence of vaccines, and in some cases, resistance against available drugs, currently being used for their treatment. In this review emphasis is laid on natural products and scaffolds from Afri...
Article
This paper describes an analysis of the diversity and chemical toxicity assessment of three chemical libraries of compounds from African flora (the p-ANAPL, AfroMalariaDb, and Afro-HIV), respectively containing compounds exhibiting activities against diverse diseases, malaria and HIV. The diversity of the three data sets was done by comparison of t...
Conference Paper
Full-text available
Natural products (NPs) are often regarded as sources of drugs, drug leads or simply as a “source of inspiration” for the discovery of novel drugs [1-2]. We have built the Northern African Natural Products Database (NANPDB) by collecting information on ~4,500 NPs, covering data available in the literature for the period from 1962 to 2016. The data c...
Article
Full-text available
Natural products (NPs) are often regarded as sources of drugs, drug leads, or simply as a “source of inspiration” for the discovery of novel drugs. We have built the Northern African Natural Products Database (NANPDB) by collecting information on ~4,500 NPs, covering literature data for the period from 1962 to 2016. The data cover compounds isolate...
Conference Paper
Full-text available
Natural products (NPs) are often regarded as sources of drugs, drug leads or simply as a “source of inspiration” for the discovery of novel drugs. We have built the Northern African Natural Products Database (NANPDB) by collecting information on ~4,500 NPs, covering data available in the literature for the period from 1962 to 2016. The data covers...
Chapter
Full-text available
We present an overview of computational approaches for the prediction of metabolic pathways by which plants biosynthesize compounds, with a focus on selected very promising anticancer secondary metabolites from the African flora. We also provide an overview of databases for the retrieval of useful genomic data, discussing the strengths and limitati...
Conference Paper
Full-text available
Plant products have always been the main source of medicine for man and several works on West African medicinal plants used in treatment of several ailments have been documented [1]. In this study, we have developed a 3D electronic database of ~700 compounds derived from West African flora and evaluated the in silico pharmacokinetics profile [2–4]....
Conference Paper
Full-text available
Natural products (NPs) are often represented as source of drugs, drug leads or as a "source of inspiration" for the discovery of drugs [1,2]. In a recent survey of the African flora, including sources from Northern Africa, it was shown that this part of the world could be a huge repository of bioactive NPs with diverse scaffolds and activities [3-5...
Article
Full-text available
Molecular modeling has been employed in the search for lead compounds of chemotherapy to fight cancer. In this study, pharmacophore models have been generated and validated for use in virtual screening protocols for eight known anticancer drug targets, including tyrosine kinase, protein kinase B beta, cyclin-dependent kinase, protein farnesyltransf...
Chapter
Full-text available
Despite continuing scientific and commercial interests in cancer research around drug discovery, both developing and developed countries are still trapped in the grip of this deadly and dreadful disease. Naturally occurring compounds represent about half of the chemotherapeutic agents which have so far been put on the market for cancer treatment. T...
Conference Paper
Full-text available
Despite continuing scientific and commercial interests in cancer research around drug discovery, both developing and developed countries are still trapped in the grip of this deadly and dreadful disease.1 Naturally occurring compounds represent about half of the chemotherapeutic agents which have so far been put on the market for cancer treatment....
Article
Full-text available
Cancer stands amongst the most common disease-related causes of death; with ~7.6 million deaths within the human population and is expected to worsen in some few decades [1]. Previous studies have shown that about 48% of anticancer drugs approved were either natural products (NPs) or directly derived from NP lead compounds by semi-synthesis [2]. Ou...
Article
Full-text available
Resistance of cancer to chemotherapy remains challenging to both scientists and physicians. Medicinal plants are known to contribute significantly within a large population of the African populace, which is to very large extent linked to folkloric claims and part of their livelihood. In this review paper, the potential of naturally occurring anti-c...
Article
Full-text available
Cancer is known to be the second most common disease-related cause of death among humans. In drug discovery programs anti-cancer chemotherapy remains quite challenging due to resistant issues. Plants used in traditional medicine are known to contribute significantly within a large proportion of the African population. A survey of the literature has...
Conference Paper
Full-text available
Cancer stands amongst the most common disease-related causes of death; with ~7.6 million deaths within the human population and is expected to worsen in some few decades.1 Studies have shown that about 48 % of anticancer drugs approved were either natural products (NPs) or directly derived from NP lead compounds by semi-synthesis.2,3 It is believ...
Article
Naturally occurring anticancer compounds represent about half of the chemotherapeutic drugs which have been put in the market against cancer till date. Computer-based or in silico virtual screening methods are often used in lead/hit discovery protocols. In this study, the “drug-likeness” of ~400 compounds from African medicinal plants, which have s...
Article
Full-text available
In this review, a continuation of our in depth coverage of natural products derived from West African medicinal plants with diverse biological activities has been given. In the previous parts of this review series, the most abundant bioactive compounds classes; terpenoids, flavonoids and alkaloids from West Africa were thoroughly investigated. We n...
Article
Full-text available
In this review series, an attempt has been made to give indepth coverage of natural products derived from West African medicinal plants with diverse biological activities. In part II of this series, emphasis has been laid on terpenoids from West African flora having remarkable biological activities, as well as a correlation between biological activ...
Article
Full-text available
This review gives in depth coverage of natural products derived from West African medicinal plants with diverse biological activities. Unique compound classes from West African flora having remarkable biological activities have been highlighted, as well as a correlation between biological activities of the derived compounds and the uses of the plan...
Article
Full-text available
Traditional medicinal practices play a key role in health care systems in countries with developing economies. The aim of this survey was to validate the use of traditional medicine within local Nigerian communities. In this review, we examine the ethnobotanical uses of selected plant species from the Nigerian flora and attempt to correlate the act...

Questions

Questions (9)
Question
But the current crop of Covid-19 vaccinations has validity of just a few months. What could be the most probable scientific backing for this observation.
Question
Results: REJECTED
Comment: Has not been done before and therefore may have no chance of success.
Even from very smart people with solid publications in highly referred journals, funny rejection reasons have been seen.
Question
Presently, 😂finding gainful employment with a PhD is ...🤔. Especially, foreign nationals of low income countries that have succeeded in completing their studies in high income countries.
Postdoc positions; the easier route afterwards has made it a "normal" in underpaying PhD degree Holders 😅😍, however, saturation in this route with the advent of the now crisis season has left ..🧐. people 😡😰🤒
Question
Just to enquire, especially from the Academic Barons about their favorite academic life lessons.
This could be an opportunity to use such experiences/lessons to teach young and passionate individuals with academic oriented minds
Question
The contribution of natural products (NPs) to modern drug discovery can not be denied. More interestingly, the application of in silico (computer-based approaches) has even given more success to the search of NP-based starting molecules in the search for novel, potent and cheaper drug candidates. However, these in silico based methods also face some challenges. Obviously, most of the challenges are usually not discussed in scientific publications; in several cases rendering the use of in silico based approaches to investigate NPs (even in combination with experimental validation techniques) difficult to identify and propose new NP drug-base molecules. In this discussion, I would be happy if we can highlight some of these challenges. The idea is to give newcomers in this area of research an idea of what they can come across or should be expecting.
Peace
Question
I have a problem with my cross-validation R-squared values.
Dear All,
Please I am writing to seek some assistant on computing cross-validation R-squared with R-studio.
I have attached the R-Script as well as the Workspace from my worries.
In brief, I ran model generation using lm in "R-Studio" to get R-squared value which I compared with that of the program (picture attached herein as "R-squared-From-MOE.png") we have been using in our research group.
The R-squared values were similar. I also observe similar cross-validated R-square values when I used leave-one-out cross-validation (LOOCV) in R and the MOE program (confirmed with the attached picture).
However, when I went ahead to try to leave several out (in this case 3), I had cross-validated R-squared values that I have tried searching and cannot explain. They are excessively higher (most around 0.7) as compared to the lm-R-Squared and the LOOCV ~0.36 and 0.23 respectively.
I tried with cv, repeatedcv, rf, and I got in all very high R-squared values as mentioned in the neighbourhoods of 0.7.
My concern is,
How can one explain such a scene, when it is commonly said cross-validated R-squared values should be normally smaller than lm-R-squared as well as LOOCV R-squared values, since leaving many out is considered more robust.
Are there Literatures you can suggest for someone to check and explain this observation.
The R-Script I have attached has the written sample models which you can try to see and get a better description of what I am trying to explain. I have also attached the R-workspace data file used.
Thanks in advance and best regards,
#R #Statistics #Cross-validation
Question
set.seed(1)
control = trainControl(method="repeatedcv", number=11, repeats=500)
fit.repeated.rf = train(pIC50.smHDAC8 ~ AM1+ PEOE_VSA_FPPOS,
data = dat.train,
method = "ranger", trControl = control)
fit.repeated.rf
I got this info
> set.seed(1)
> control = trainControl(method="repeatedcv", number=10, repeats=500)
> fit.repeated.rf = train(pIC50.smHDAC8 ~ AM1 + PEOE_VSA_FPPOS,
+ data = dat.train,
+ method = "ranger", trControl = control)
Loading required package: e1071
Loading required package: ranger
note: only 1 unique complexity parameters in default grid. Truncating the grid to 1 .
Warning message:
In nominalTrainWorkflow(x = x, y = y, wts = weights, info = trainInfo, :
There were missing values in resampled performance measures.
Please, can someone help explain this warning to me?

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Projects

Projects (7)
Project
Fidele Ntie-Kang, a computational chemist at the Department of Chemistry, University of Buea in Cameroon, is establishing a state-of-the-art drug discovery regional center for Central Africa that utilizes natural products from across the continent to identify new antiviral drugs suitable for resource-limited regions. Dr. Ntie-Kang is a pioneer in harnessing the diverse African flora for drug discovery purposes. His research group is building an online natural products database, which contains compounds isolated from plants, fungi, corals and bacterial species growing in Africa. He will set up a unique team of synthetic organic chemists, natural product chemists, computational chemists, microbiologists, biochemists and artificial intelligence experts, and build an open access pan-African library of naturally occurring compounds and a cloud-based computing platform. The team will combine virtual and in vitro screening techniques to identify natural compounds targeting the SARS-CoV-2 spike protein and the HIV Vpu protein, as well as promoting HIV latency-reversal. They will also train students to expand research capacity, and transfer the knowledge and technology developed during the project to other research institutes. Link to project: https://gcgh.grandchallenges.org/grant/nature-inspired-identification-novel-antivirals-distinctive-mechanisms-actions-case-hiv-and
Project
About this Research Topic Epigenetics in drug discovery have recently drawn a lot of attention and there are increasing number of applications as reflected in the growing number publications and citations on this subject. This is because epigenetic dysfunction is widely implicated in several human diseases, including cancer, neurodegenerative and parasitic diseases. Epigenetic broadly involves covalent changes on the building blocks of chromatins called nucleosomes. The reactions involved include methylation, acetylation, phosphorylation, ubiquination and reverse reactions of those. Natural products are regaining attention as sources of lead compounds that can be used as a starting point of drug or epigenetic probe discovery. Natural products have documented large structural diversity with unique and complex scaffolds with promising activity and selectivity profile with epigenetic targets. In this special collection of articles, we focus on natural products and natural product mimics and their derivatives that play modulatory or inhibitory roles in the epigenome. While current reviews mostly lay emphasis on naturally occurring epigenetic inhibitors and modulators of human disease targets, this series also looks at the epigenome of microbes and plants, which host the biosynthesis processes for making secondary metabolites. Submissions (Editorials, Reviews, Concepts, Notes, Perspectives, Original Research, Book Reviews, etc.) are welcome in (but not limited to) the following topics: • Natural remedies and pharmacogenomics of age-related and neurodegenerative disorders • Implications of compounds of natural origin in disease-associated epigenetic mechanisms. • Chemoinformatics exploration of the chemical space and target space of natural products with epigenetic functions. • Bromodomain inhibitors of natural origin. • A (re)classification of sirtuins and histone deacetylases based on current knowledge. • Epigenetics in plant and marine life forms, fungal and microbial biosynthesis. • Epigenetics and network pharmacology associated with treatment with natural remedies. • Protein glycosylation and implications for genes, environment and disease. • Repurposing of natural products with epigenetic functions through an integrated –omics analysis Keywords: Epigenetics, Drugs, Inhibition, Chromatin, Methylation Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review. About Frontiers Research Topics With their unique mixes of varied contributions from Original Research to Review Articles, Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author.