arXiv subjects

Abdul Majid

Publications and source records attributed to Abdul Majid.

5 recordsLinked to original sources

arXiv2024

Drug Repurposing Targeting COVID-19 3CL Protease using Molecular Docking and Machine Learning Regression Approach

The COVID-19 pandemic has initiated a global health emergency, with an exigent need for effective cure. Progressively, drug repurposing is emerging a promise solution as it saves the time, cost and labor. However, the number of drug candidates that have been identified as being repurposed for the treatment of COVID-19 are still insufficient, so more effective and thorough drug exploring strategies are required. In this study, we joint the molecular docking with machine learning regression approaches to find some prospective therapeutic candidates for COVID-19 treatment. We screened the 5903 approved drugs for their inhibition by targeting the main protease 3CL of SARS-CoV-2, which is responsible to replicate the virus. Molecular docking is used to calculate the binding affinities of these drugs to the main protease 3CL. We employed several machine learning regression approaches for QSAR modeling to find out some potential drugs with high binding affinities. Our outcomes demonstrated that the Decision Tree Regression (DTR) model with best scores of R2 and RMSE, is the most suitable model to explore the potential drugs. We shortlisted six favorable drugs. These drugs have novel repurposing potential, except for one antiviral ZINC203757351 compound that has already been identified in other studies. We further examined the physiochemical and pharmacokinetic properties of these most potent drugs and their best binding interaction to specific target protease 3CLpro. Our verdicts contribute to the larger goal of finding effective cures for COVID-19, which is an acute global health challenge. The outcomes of our study provide valuable insights into potential therapeutic candidates for COVID-19 treatment.

q-bio.BM↗

arXiv2023

A Recent Survey of Vision Transformers for Medical Image Segmentation

Medical image segmentation plays a crucial role in various healthcare applications, enabling accurate diagnosis, treatment planning, and disease monitoring. Traditionally, convolutional neural networks (CNNs) dominated this domain, excelling at local feature extraction. However, their limitations in capturing long-range dependencies across image regions pose challenges for segmenting complex, interconnected structures often encountered in medical data. In recent years, Vision Transformers (ViTs) have emerged as a promising technique for addressing the challenges in medical image segmentation. Their multi-scale attention mechanism enables effective modeling of long-range dependencies between distant structures, crucial for segmenting organs or lesions spanning the image. Additionally, ViTs' ability to discern subtle pattern heterogeneity allows for the precise delineation of intricate boundaries and edges, a critical aspect of accurate medical image segmentation. However, they do lack image-related inductive bias and translational invariance, potentially impacting their performance. Recently, researchers have come up with various ViT-based approaches that incorporate CNNs in their architectures, known as Hybrid Vision Transformers (HVTs) to capture local correlation in addition to the global information in the images. This survey paper provides a detailed review of the recent advancements in ViTs and HVTs for medical image segmentation. Along with the categorization of ViT and HVT-based medical image segmentation approaches, we also present a detailed overview of their real-time applications in several medical image modalities. This survey may serve as a valuable resource for researchers, healthcare practitioners, and students in understanding the state-of-the-art approaches for ViT-based medical image segmentation.

eess.IV↗

arXiv2023

Early Risk Prediction of Chronic Myeloid Leukemia with Protein Sequences using Machine Learning-based Meta-Ensemble

Leukemia, the cancer of blood cells, originates in the blood-forming cells of the bone marrow. In Chronic Myeloid Leukemia (CML) conditions, the cells partially become mature that look like normal white blood cells but do not resist infection effectively. Early detection of CML is important for effective treatment, but there is a lack of routine screening tests. Regular check-ups and monitoring of symptoms are the best way to detect CML in the early stages. In the study, we developed a multi-layer-perception-based meta-ensemble system using protein amino acid sequences for early risk prediction of CML. The deleterious mutation analysis of protein sequences provides 7discriminant information in amino acid sequences causing CML. The protein sequences are expressed into molecular descriptors using the values of hydrophobicity and hydrophilicity of the amino acids. 9 These descriptors are transformed in various statistical and correlation-based feature spaces. These 10 features information is given to several diverse types of base learners. The preliminary predictions of 11 base-learners are employed to develop Multi-Layered Perceptron (MLP) based meta-ensemble. The 12 proposed learning approach effectively utilizes the discriminant information to classify CML/non- 13 CML protein sequences. The proposed prediction system has given improved results and it can be 14 employed as a potential biomarker for early diagnosis of CML.

q-bio.GN↗

arXiv2022

Hybrid Approach to Identify Druglikeness Leading Compounds against COVID-19 3CL Protease

SARS-COV-2 is a positive single-strand RNA-based macromolecule that has caused the death of more than 6.3 million people since June 2022. Moreover, by disturbing global supply chains through lockdown, the virus has indirectly caused devastating damage to the global economy. It is vital to design and develop drugs for this virus and its various variants. In this paper, we developed an in-silico study-based hybrid framework to repurpose existing therapeutic agents in finding drug-like bioactive molecules that would cure Covid-19. We employed the Lipinski rules on the retrieved molecules from the ChEMBL database and found 133 drug-likeness bioactive molecules against SARS coronavirus 3CL Protease. Based on standard IC50, the dataset was divided into three classes active, inactive, and intermediate. Our comparative analysis demonstrated that the proposed Extra Tree Regressor (ETR) based QSAR model has improved prediction results related to the bioactivity of chemical compounds as compared to Gradient Boosting, XGBoost, Support Vector, Decision Tree, and Random Forest based regressor models. ADMET analysis is carried out to identify thirteen bioactive molecules with ChEMBL IDs 187460, 190743, 222234, 222628, 222735, 222769, 222840, 222893, 225515, 358279, 363535, 365134 and 426898. These molecules are highly suitable drug candidates for SARS-COV-2 3CL Protease. In the next step, the efficacy of bioactive molecules is computed in terms of binding affinity using molecular docking and then shortlisted six bioactive molecules with ChEMBL IDs 187460, 222769, 225515, 358279, 363535, and 365134. These molecules can be suitable drug candidates for SARS-COV-2. It is anticipated that the pharmacologist/drug manufacturer would further investigate these six molecules to find suitable drug candidates for SARS-COV-2. They can adopt these promising compounds for their downstream drug development stages.

q-bio.BM↗

arXiv2022

Drug Repurposing For SARS-COV-2 Using Molecular Docking

Drug repurposing is an unconventional approach that is used to investigate new therapeutic aids of existing and shelved drugs. Recent advancement in technologies and the availability of the data of genomics, proteomics, transcriptomics, etc., and with the accessibility of large and reliable database resources, there are abundantly of opportunities to discover drugs by drug repurposing in an efficient manner. The recent pandemic of SARS-COV-2, that caused the death of 6,245,750 human beings to date, has tremendously increase the exceptional usage of bioinformatics tools in interpreting the molecular characterizations of viral infections. In this paper, we have employed various bioinformatics tools such as AutoDock-Vina, PyMol etc. We have found a leading drug candidate Cepharanthine that has shown better results and effectiveness than recently used antiviral drug candidates such as Favipiravir, IDX184, Remedesivir, Ribavirin and etc. This paper has analyzed Cepharanthine potential therapeutic importance as a drug of choice in managing COVID-19 cases. It is anticipated that proposed study would be beneficial for researchers and medical practitioners in handling SARS-CoV-2 and its variant related diseases.

q-bio.QM↗