A5089698146- vaccines and immunoinformatics approaches
- Computational Drug Discovery Methods
- Antibiotic Resistance in Bacteria
- Bioinformatics and Genomic Networks
- Bacteriophages and microbial interactions
- Drug Transport and Resistance Mechanisms
- HIV/AIDS drug development and treatment
- Fungal and yeast genetics research
- Genetic and Kidney Cyst Diseases
- Drug-Induced Hepatotoxicity and Protection
- Hedgehog Signaling Pathway Studies
- Circular RNAs in diseases
- Machine Learning in Bioinformatics
- Poxvirus research and outbreaks
- Whipple's Disease and Interleukins
- Barrier Structure and Function Studies
- Endoplasmic Reticulum Stress and Disease
- Monoclonal and Polyclonal Antibodies Research
- thermodynamics and calorimetric analyses
- Genetics, Bioinformatics, and Biomedical Research
- Brain Tumor Detection and Classification
- Cellular transport and secretion
- Sulfur Compounds in Biology
- Nanoplatforms for cancer theranostics
- Congenital limb and hand anomalies
Ewha Womans University Medical Center
2025
Ewha Womans University
2024
Chung-Ang University
2020-2023
Quaid-i-Azam University
2018
Identification of blood-brain barrier (BBB) permeability a compound is major challenge in neurotherapeutic drug discovery. Conventional approaches for BBB measurement are expensive, time-consuming and labor-intensive. associated with diverse chemical properties compounds. However, prediction models have been developed using small datasets limited features, which usually not practical due to their low coverage diversity Aim this study develop model large dataset applications. This can be used...
Antibiotic resistance (AR) is the result of microbes' natural evolution to withstand action antibiotics used against them. AR rising a high level across globe, and novel resistant strains are emerging spreading very fast. Acinetobacter baumannii multidrug Gram-negative bacteria, responsible for causing severe nosocomial infections that treated with several broad spectrum antibiotics: carbapenems, β-lactam, aminoglycosides, tetracycline, gentamicin, impanel, piperacillin, amikacin. The A....
Monkeypox is a viral zoonotic disease that caused by the monkeypox virus (MPXV) and mainly transmitted to human through close contact with an infected person, animal, or fomites which contaminated virus. In present research work, reverse vaccinology several other bioinformatics immunoinformatics tools were utilized design multi-epitopes-based vaccine against MPXV exploring three probable antigenic extracellular proteins: cupin domain-containing protein, ABC transporter ATP-binding protein...
Abstract Motivation Efficient assessment of the blood–brain barrier (BBB) penetration ability a drug compound is one major hurdles in central nervous system discovery since experimental methods are costly and time-consuming. To advance elevate success rate neurotherapeutic discovery, it essential to develop an accurate computational quantitative model determine absolute logBB value (a logarithmic ratio concentration brain its blood) candidate. Results Here, we developed (LogBB_Pred) capable...
Whipple's disease is caused by T. whipplei, a Gram-positive pathogenic bacterium. It considered persistent infection affecting various organs, more likely to infect males. There currently no licensed vaccination available for disease; thus, the development of chimeric peptide-based vaccine against whipplei has potential be tremendously beneficial in preventing future. The present study aimed apply modern computational approaches generate multi-epitope-based that expresses antigenic...
The rationale for using ADMET prediction tools in the early drug discovery paradigm is to guide design of new compounds with favorable properties and ultimately minimize attrition rates failures. Artificial intelligence (AI) silico modeling has gained momentum due its high-throughput low-cost attributes. In this study, we developed a machine learning model capable predicting 11 chemical compounds. Each was constructed by combining one 40 classification algorithms including random forest...
Blood-brain barrier (BBB) permeability prediction plays a pivotal role in drug discovery for neurological disorders which is essential the development of central nervous system (CNS) drugs. Compounds having high must be found to synthesize brain drugs treatment different such as Alzheimer's, Parkinson's, and tumors. Developing an accurate mathematical computational model determine exact value possible advancing improving success rate treatment. We developed combined method capable...
Pseudomonas aeruginosa is an opportunistic gram-negative bacterium implicated in acute and chronic nosocomial infections a leading cause of patient mortality. Such occur owing to biofilm formation that confers multidrug resistance enhanced pathogenesis the bacterium. In this study, we used rational drug design strategy inhibit quorum signaling system P. by designing potent inhibitory lead molecules against anthranilate-CoA ligase enzyme encoded pqsA gene. This produces autoinducers for...
Porphyromonas gingivalis is a Gram-negative pathogenic bacterium associated with chronic periodontitis. The development of chimeric peptide-based vaccine targeting this pathogen could be highly beneficial in preventing oral bone loss as well other severe gum diseases. We applied computational framework to design multi-epitope-based candidate against P. gingivalis. comprises epitopes from subunit proteins prioritized the reference strain (P. ATCC 33277) using several reported properties....
This study involved therapeutic targets mining for the extremely drug-resistant bacterial species called Alcaligenes faecalis, which is known to infect humans. The infections caused by this in different parts of human body have been linked with a higher degree resistance several classes antibiotics. Meanwhile, alternate options are needed treat these clinical settings. In current study, subtractive proteomics approach was adapted annotate whole proteome faecalis and prioritize target...
Variants in the dynamin-1 (DNM1) gene typically cause synaptopathy, leading to developmental and epileptic encephalopathy (DEE). We aimed determine genotypic phenotypic spectrum of DNM1 beyond DEE.Electroclinical phenotyping genotyping patients with a variant were conducted for undergoing next-generation sequencing at our centre, followed by systematic review.Six heterozygous variants identified cohort. Three had typical DEE phenotype characterised spasms, tonic seizures severe-to-profound...
Structure-based drug discovery has become a promising and efficient approach for identifying novel potent candidates with less time cost than conventional approaches. It been widely used in the pharmaceutical industry since it uses 3D structure of biological protein targets thereby allows us to understand molecular basis diseases. For virtual identification based on structure, there are few steps compound preparations obtain accurate results. In this review, software webtools preparation...
Abstract Polydactyly is a very common digit anomaly, having extra digits in hands and/or toes. Non‐syndromic polydactyly both autosomal dominant and recessive forms are caused by disease‐causing variants several genes, including GLI1 , GLI3 ZNF141 FAM92A IQCE KIAA0825 MIPOL1 STKLD1 PITX1 DACH1 . Whole exome sequencing (WES) followed bi‐directional Sanger was performed for the single affected individual (II‐1) of family to reveal disease causative variant/gene. 3D protein modeling structural...
Acinetobacter baumannii is an alarming nosocomial pathogen that resistant to multiple drugs. The forefront of scientific attention because high mortality and morbidity found for its complications in the past decade. As a consequence, identification novel drug candidates subsequent designing chemical scaffolds imperative need time. In present study, we used recently reported structure BfmR enzyme performed based virtual screening, MD simulation binding free energies calculations. revealed...
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a human coronaviruses that emerged in China at Wuhan city, Hubei province during December 2019. Subsequently, SARS-CoV-2 has spread worldwide and caused millions of deaths around the globe. Several compounds vaccines have been proposed to tackle this crisis. Novel recommended silico approaches commonly used screen for specific inhibitors different types. Herein, phytochemicals Pakistani medicinal plants (especially Artemisia...
The accumulation of misfolded and aggregated proteins is a hallmark neurodegenerative proteinopathies. Although multiple genetic loci have been associated with specific diseases (NDs), molecular mechanisms that may broader relevance for most or all proteinopathies remain poorly resolved. In this study, we developed multi-layered network expansion (MLnet) model to predict protein modifiers are common group and, therefore, pathophysiological group. When applied the four NDs Alzheimer's disease...