bluuebunny/crossref_metadata_2025_split huggingface dataset:
Importance of Computer-Aided Drug Design in Modern Pharmaceutical Research
Authors: Agarwal Uma , Tonk Rajiv Kumar , Paliwal Swati 
Published: January 2025

Background:
Computer-Aided Drug Design (CADD) approaches are essential in the drug
discovery and development process. Both academic institutions and pharmaceutical and biotechnology
corporations utilize them to enhance the efficacy of bioactive compounds.

Objective:
This study aims to entice researchers by investigating the benefits of Computer-Aided
Drug and Design (CADD) and its fundamental principles. The main focus is to speed up the drug
discovery process, improve accuracy, and reduce the time and financial resources needed, ultimately
making a positive impact on public health.

Method:
A comprehensive literature search was conducted using databases such as PubMed and
Scopus, focusing on studies published till 2024. The selection of studies was based on their analysis
of the connection between contemporary pharmaceutical research and computer-aided drug design,
with a focus on both structure-based and ligand-based drug design strategies can include molecular
docking, fragment-based drug discovery, de novo drug design, pharmacophore modelling, Quantitative
structure-activity relationship, 3D-QSAR, homology modelling, in silico absorption–distribution–
metabolism–excretion–toxicity, and machine learning/deep learning.

Result:
Computer-Aided Drug Design (CADD) approaches are mathematical tools used to modify
and measure certain characteristics of possible drug candidates. These methods are implemented in
various applications. These encompass a variety of software products that are accessible to the public
and can be purchased for corporate use. The CADD method is used at several stages of the drug
development process, including as a foundation for chemical synthesis and biological testing. It provides
information for the development of future SAR (Structure-Activity Relationship), resulting in
enhanced molecules in terms of their activity and ADME (Absorption, Distribution, Metabolism, and
Excretion). CADD techniques are predominantly employed to analyze and assess the affinity of large
molecules for specific biomolecules, such as DNA, RNA, proteins, and enzymes, which serve exclusively
as receptors. CADD improves the selection of lead compounds by predicting various parameters,
including drug-likeness, physicochemical properties, pharmacokinetics, and toxicity. The application
of CADD in drug modelling is to tackle challenges such as cost and time constraints. Modern
computer-assisted drug discovery necessitates conducting virtual screening and high-throughput
screening (HTS).

Conclusion:
Computer-aided drug design plays a crucial role for academic institutions and leading
pharmaceutical companies in the development of drugs that enhance potency with the significance of
reducing both time and costs.
Deciphering the Multi-target Pharmacological Mechanism of Sojae Semen
Nigrum Acting on Breast Cancer through Integrating Network
Pharmacology and Molecular Docking Approaches
Authors: Zeng Jiangqin , Tao Chunhui , Fan Xun , Qiu Mei , Jiang Yuewen 
Published: January 2025

Background:
Breast cancer is a common and deadly disease that affects women worldwide.
Despite advancements in research and treatment, breast cancer continues to be a significant
health issue.

Objective:
This study examined the potential of black soybean, commonly known as Sojae Semen
Nigrum (SSN), in the prevention and therapy of breast cancer using a mix of data mining, network
pharmacology, and docking analysis.

Methods:
Molecular dynamic simulation studies and docking analysis supported the findings by
confirming the bioactive compounds' efficient activity against potential target genes.

Results:
The study discovered the top three significant compounds Pramoxine, Sapogenol C, and
beta-sitosterol, that may change target genes involved in the etiology of breast cancer as well as proteins
like AKT1, MAPK1, and MAPK3. The study's conclusions point to SSN as having potential
multi-target pharmacological defenses against breast cancer, laying the groundwork for more experimental
exploration.

Conclusion:
The study's conclusion suggests that SSN may help certain people with breast cancer
and might transform cancer treatment.
One-step Conversion of Nitroarenes into Phosphoramidate Derivatives Using the Microwave-assisted Method: Greener Pastures COVID-19 Study
Authors: Haggam Reda A. , Said Musa A. , Al-Kaff Nadia S. , Aljuhani Ateyatallah , Aouad Mohamed R. , Rezki Nadjet , Abolibda Tariq Z. , Gomha Sobhi M. , El-Sayed Hassan A. , Sakr Alaa R. 
Published: January 2025

Background:
Significant research efforts have been directed towards developing systems
for enhancing the intracellular delivery of phosphate-substituted compounds, such as biologically
active peptides and nucleotides. Phosphoramidates (P-N) are organophosphorus structures containing
a single covalent bond between the P(V) and N(III) atoms. Three types of phosphoroamidates are
discovered. Organophosphorus compounds, defined as (RO)2P(O)NR’2 (R, R’ = H, alkyl, aryl, heteroaryl),
is a stable phosphoryl bond (P=O). Novel phosphoramidate derivatives of hydroxy functional
or amino functional compounds include peptides, peptidomimetics and nucleotide analogs.
The compounds enable enhanced intracellular delivery of drugs as their corresponding phosphate
esters or amides. phosphoramidates exhibit antiproliferative activity and could be used for the treatment
of cancers. Phosphoramidates exhibit potential applications in the field of biomedicine as antiviral,
anti-HIV, antimalarial and anticancer agents.

Objective:
A computer-aided investigation compared these new compounds to Remdesivir, assessing
potential pharmacological properties.

Methods:
An efficient microwave method was used to synthesize novel N-arylphosphoramidates
from commercially available nitroarenes using trialkyl phosphites.

Results:
Novel N-arylphosphoramidates are prepared with good yields and reduced reaction times.
NMR spectroscopy (HH-COSY, HSQC, HMBC) elucidated their structures.

Conclusion:
A practical reductive domino reaction involving a trialkyl phosphite under microwave
irradiation has been developed to convert nitroarenes into dialkyl N-arylphosphoramidates. The
comparative study conducted in this research effectively ranked compounds 5a-o concerning approved
medications (Remdesivir), providing a solid foundation for further investigation. Molecular
docking analysis of our 15 ligands and Remdesivir revealed several similarities. This indicates that
Remdesivir, an approved drug, and our ligands have comparable binding affinities for the primary
protease (PDB code 7BQY). Such insights encourage us for further exploration and optimization of
their potential therapeutic applications as COVID-19 inhibitors. Molecular docking studies examined
these compounds as COVID-19 inhibitors based on their interactions and binding affinities for the
SARS-CoV-2 main protease (PDB code 7BQY).
A Comprehensive Review of the Synthesis, Characterization, and Antioxidant Potential of Phenothiazine Derivatives
Authors: Singh Shamsher , Sharma Himanchal , Gohri Smiriti 
Published: January 2025

Abstract:
Phenothiazine derivatives are a significant class of heterocyclic compounds with a
wide range of pharmacological activities. Among these, their antioxidant properties have
garnered considerable interest due to potential therapeutic applications in mitigating oxidative
stress-related diseases. A new series of phenothiazine derivatives [5a-5h] was reported, produced
by conjugating phenothiazine with arylamines via an acetyl group. The freshly synthesized
compounds were analyzed using MS spectroscopy, 1H-NMR, and 13C-NMR spectral analysis.
Two in vitro pharmacological techniques-human low-density lipoprotein (LDL) oxidation
inhibition assay and the 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging assay-were
used to measure the antioxidant activity. While all the conjugates showed good antioxidant
activity, compound 5h exhibited less antioxidant activity. However, compound 2e, which
contains a 4-amino-2-methoxyphenol moiety, demonstrated strong antioxidant activity in all
experiments and was found to be more effective than the reference antioxidant butylated
hydroxyanisole (BHA). This study aims to synthesize a series of novel phenothiazine derivatives,
characterize their structures using various analytical techniques, and evaluate their antioxidant
activities. A series of phenothiazine derivatives were synthesized using standard organic synthesis
protocols. The chemical structures of the synthesized compounds were confirmed using
spectroscopic methods, including Nuclear Magnetic Resonance (NMR), Infrared (IR)
spectroscopy, Mass Spectrometry (MS), and, where applicable, X-ray crystallography. The
synthesized phenothiazine derivatives were successfully characterized by ^1H-NMR, ^13CNMR,
IR, and MS, which confirmed the expected molecular structures. The purity of the
compounds was determined using High-Performance Liquid Chromatography (HPLC). The
antioxidant activities of the derivatives were evaluated using the DPPH (2,2-diphenyl-1-
picrylhydrazyl) radical scavenging assay, the ABTS (2,2'-azino-bis(3-ethylbenzothiazoline-6-
sulphonic acid)) assay, and the FRAP (Ferric Reducing Antioxidant Power) assay. The results
demonstrated that several of the synthesized phenothiazine derivatives exhibited significant
antioxidant activity, with some compounds showing higher potency than standard antioxidants,
such as ascorbic acid and Trolox. The structure-activity relationship (SAR) analysis indicated that
the presence of electron-donating groups on the phenothiazine ring enhanced antioxidant activity.
Synthesis and Cytotoxicity against HEP-G2 Tumor Cell Line of the Seven Novel Hybrid Compounds based on 2-mercapto-3-arylquinazolin-4(3H)-one Scaffold Bearing Morpholine Ring via a Two-carbon Chain
Authors: Tien Cong Nguyen , Thuy Linh Bui Thi , Chien Thang Pham , Le Nguyen Tuyet-Nhi , Hoang Phuong Tran , Chi Hien Dang 
Published: January 2025

Introduction:
Vietnam has been heavily endemic for hepatitis B virus (HBV) and hepatitis
C virus (HCV) infections, which are associated with cirrhosis and liver cancer. Combined
with the high prevalence of alcohol consumption as a risk factor, these factors contribute to liver
cancer being the leading cause of cancer-related mortality in the country.

Methods:
Despite the help of computers, discovering new antitumor agents remains challenging
due to the complexity and variety of targets involved. Thus, traditional methods for identifying
antitumor compounds remain valuable. These approaches aim to synthesize and evaluate new
derivatives for potential antitumor activity. The quinazoline scaffold has attracted considerable
attention for its broad antitumor activity, low toxicity, high efficacy, and distinct mode of action.
Additionally, morpholine derivatives have been reported as potential antitumor agents. Incorporating
both the quinazoline pharmacophore and morpholine ring into a single molecular structure
is expected to yield new compounds with strong activity, potentially serving as effective antitumor
agents against the HEP-G2 cell line. In this work, Seven novel hybrid compounds (3a-g),
in which quinazolin-4(3H)-one ring is incorporated into morpholine ring by the reaction of the 3-
aryl-2-mercaptoquinazolin-4(3H)-ones (2a-g) with 4-(2-chloroethyl)morpholine, were synthesized.
The intermediates (2a-g) were prepared by the reaction of anthranilic acid with carbon disulfide
and appropriate aromatic amines in an alkaline medium.

Results:
The structural features of these products were studied by their IR, 1H-NMR, 13C-NMR,
and HR-MS spectral data. In addition, the structure of one hybrid compound (3a) was determined
by X-ray crystallography. Subsequently, their antitumor activities against the HEP-G2 human cell
line were performed and reported. Based on the collected data, none of the synthesized compounds
showed significant activity as potential antitumor agents.

Conclusion:
These results may be influenced by factors such as molecular polarity and/or the
specific target tested. Further investigation and structural modifications are needed for a more
comprehensive understanding.
Obsessive-compulsive Symptoms Prevalence among Medical Students in Four Major Universities, Saudi Arabia: A Cross-Sectional Study
Authors: Al-Awad Feras A. , Hadhiah Kawther , Albik Ahmad , Abdulwahab Ahmed , Almatiq Ali , Alhumran Ali , Alsaffar Husain , Alomar Mohammed , A. BuSaad Mohammed 
Published: January 2025

Background
Obsessive-compulsive disorder is recognized by the World Health Organization as one of the top 10 most disabling disorders globally. Characterized by recurrent and persistent thoughts (obsessions) and/or repetitive behaviors (compulsions), it significantly disrupts an individual's daily life, impacting routine, education, career development, and social relationships. The disorder's prevalence varies worldwide, with studies in Saudi Arabia showing a higher rate of obsessive-compulsive symptoms among medical students.

Objective
This study aimed to determine the prevalence of obsessive-compulsive symptoms among undergraduate medical students in four major universities in Saudi Arabia.

Methods
A cross-sectional, web-based survey was administered between April and June 2023 to medical students from Imam Abdulrahman Bin Faisal University, King Faisal University, King Saud University, and King Abdulaziz University. The survey assessed obsessive-compulsive symptoms using the OCI-R scale.

Results
Out of 886 medical students, 411 (46.4%) scored 21 or more on the OCI-R, indicating probable obsessive-compulsive disorder. Females had significantly higher OCI-R scores compared to males. Younger students, those with a family or personal history of psychiatric disorders, particularly depression, and those with lower academic satisfaction exhibited higher scores.

Conclusion
This study emphasizes the importance of incorporating mental health awareness programs into educational curricula due to the high prevalence of obsessive-compulsive symptoms among medical students. Implementing such programs can help reduce stress and improve both academic performance and overall well-being.
Exploration of Polyhydroxybutyrate (PHB) Production Potential of Photosynthetic Microbes: A Sustainable Source of Bioplastic
Authors: Mirza Saima Shahzad , Yaseen Kanza , Aslam Sumaira , Fatima Ammara , Morowvat Mohammad Hossein , Ishaque Ayesha , Fatima Kalsoom 
Published: January 2025

Introduction:
The present study examined Polyhydroxy butyrate production
(PHB) potential of different photosynthetic microbes such as Chlorella vulgaris,
Scenedesmus obliquus and Rhodobacter capsulatus-PK under different nutrient conditions.
Biodegradable bioplastics, such as Poly-β-hydroxybutyrates (PHB), derived from
these microbes provide a sustainable alternative to conventional petroleum-based nondegradable
plastics.

Background:
As the demand for clean and sustainable alternatives rises, bio-plastic is
gaining attention as a viable substitute to conventional plastics. However, conventional
sources of bio-plastic production have inherent limitations, which can be effectively addressed
through the utilization of photosynthetic microbes e.g. microalgae, purple non
sulphur bacteria.

Methodology:
The production of bioplastic was evaluated by cultivating the microalgae
in BG-11, BBM and PNSB in synthetic growth media (MI, MII) with different nitrogen
concentrations of 0%, 50% and 100%. The biopolymer (PHB) was obtained from all experiments
in a wide range of concentration (7-42.8%) of dry cell weight (DCW).

Results:
In this study, algal isolate SK1 demonstrated the highest PHB content (42.8%)
in BBM under 100% nitrogen starvations rendering the bioplastic exceptionally compatible
and suitable for eco-friendly applications. Additionally, various patents cited by different
authors on different aspects of microbial bioplastic production.

Conclusion:
Nutrition depletion such as nitrogen scarcity induced stressful growth conditions
that resulted in highest accumulation of the biopolymer PHB. Optimizing nitrogen
availability is key to maximizing PHB production, making it a viable sustainable alternative
to conventional plastics.
Examining the Relationship Between Psychological Hardiness and Fear of Death among Nurses Working in Intensive Care and Emergency Wards
Authors: Honarmandfard Sanaz , Tabiee Shahnaz , Dastjerdi Reza , Vagharseyyedin Seyyed Abolfazl 
Published: January 2025

Background
Psychological hardiness positively impacts the nursing profession by improving nurses' overall well-being and enhancing their ability to cope with existential challenges in patient care, such as the fear of death.

Aim
This study aimed to determine the relationship between psychological hardiness and fear of death in nurses working in intensive care and emergency departments.

Methods
This cross-sectional study was conducted through a census method involving 370 nurses employed in intensive care and emergency departments of hospitals in Birjand City in 2024. Data were collected using the Ahvaz Psychological Hardiness Questionnaire and the Collett-Lester Fear of Death Scale and analyzed using descriptive and inferential statistics.

Results
The mean scores for psychological hardiness and fear of death among the studied nurses were 46.81 ± 6.60 and 84.42 ± 12.09, respectively. A significant negative correlation was found between psychological hardiness and fear of death overall and across its components in nurses (p < 0.001). Significant relationships were observed between psychological hardiness and variables such as gender, marital status, department of service, age, work experience, and the number of patients cared for per shift (p < 0.05). Significant correlations were found between gender, department of service, the number of patients cared for at the end of life, direct participation in resuscitation efforts, and the observation of patient deaths with fear of death in nurses (p < 0.05).

Conclusion
Enhancing psychological hardiness in nurses may help them better cope with the emotions and fears associated with their work. Educational and supportive programs to strengthen nurses' psychological hardiness are recommended.
Overview of Amidohydrolase: Structure, Activity, and Application in Pesticide Degradation
Authors: Sun Shengwei 
Published: January 2025

Abstract:
Amidohydrolases have long been known as a class of hydrolases that catalyze the hydrolysis
of amide or ester functional groups in a broad range of substrates. They typically adopt
the (β/α)8-barrel structural folds, with metal cofactors in the active site, facilitating diverse hydrolytic
and nonhydrolytic reactions. So far, the amidohydrolase superfamily has grown into one of
the largest enzyme families with tens of thousands of members. The identification and application
of amidohydrolases in the biodegradation of environmental pollutants, such as pesticides, have
been extensively reported. In these cases, this article aims to present a systematic review of its
classification, structure, and hydrolytic activities. The review describes the critical roles of amidohydrolases
in the biodegradation of pesticides, such as amide herbicides. It further highlights the
microbial metagenome could serve as an important source of novel amidohydrolases. Several major
challenges of amidohydrolases during the identification and application processes are also discussed.
Enhancing Visible Spectrum Iris Recognition Through Transformer Network Attention Mechanisms
Authors: Sharma Abhishek , Kumar Deepak , Gupta Ganesh 
Published: January 2025

Introduction:
Visible spectrum iris recognition is an essential component of biometric
identification systems since it offers robust security measures. This approach makes use of Transformer
Networks, which are well-known for their powerful attention mechanisms.

Methods:
In this study, the novel AHE-TAM method proposed for iris recognition in the visible
spectrum was presented, and the application of Transformer Networks was investigated. When
compared to earlier methods, AHE-TAM offers significant improvements in terms of precision,
safety, and efficiency of computing. Through the utilization of attention mechanisms, the model
can adapt to intricate details on the fly, thereby surpassing the performance of AHE-CNN, AHETransformerNet,
and AHE-AM by an impressive margin of 1% on average. AHE-TAM also has
improved security because it reduces the average FAR by 8% and the FRR by 7%.

Results:
This results in a lower overall risk. ROC AUC values have improved by 4%, which is a
significant improvement that highlights the improved discriminatory power. Conclusion: The use
of AHE-TAM results in a reduction of the computational processing times by an average of 13%.
Niosomes: A Comprehensive Review of Their Potential as Drug Carriers
Authors: Kyadalwar Shweta , Syed Shoaeb Mohammad 
Published: January 2025

Abstract:
Nanomaterials for medication delivery have attracted interest owing to their potential
for on-target delivery to infected areas while sparing healthy tissue. The aim of the current review
was to explore the factors that make niosomes a superior drug delivery system compared to other
methods. The study was conducted using the databases such as PubMed, Elsevier, Springer and
others in order to set up the required research articles based on the keyword as niosomes. The articles
that were relevant to the topic and in English were included in the study. Niosomes differ
from liposomes because they are non-ionic spherical surfactants with advantages such as they are
less poisonous, less prohibitive to access, non–toxic and comparatively much more stable. Niosomes
range from 20-1000 nm; however, they can be classified as nanoparticles or/and nanostructures.
Another property attributed to niosomes is their ability to entrap and release both polar and
non-polar active compounds with equal effectiveness. For a drug to work, it needs to reach the
right place in the body and attach to its target. This allows the drug to have its intended effect. Niosomes
can best be described as a potential drug carrier system because well-formulated niosomes
can target drugs to specific locations of the body without much harm. This approach minimises
the effects that may arise from the drug interacting with other sites or getting into the systemic circulation
in the wrong manner. Hence, there is hope for the future advancement in drug delivery
systems using niosomes, distinguishing it from conventional techniques. The potential to encapsulate
and deliver hydrophilic as well as lipophilic drugs and the capacity of target delivery make
them suitable for a number of therapeutic uses. Therefore, with advancement in the research, more
extensive applications of niosomes can be visualized in the formulation of advanced drug delivery
systems with lesser side effects.