Rajib Islam, Md. Rimon Parves, Archi Sundar Paul, Nizam Uddin et al.
value of 0.842 for the training set and 0.753 for the test set. Our proposed MLR model can predict the favorable binding energy compared with the binding energy detected from molecular docking. ADMET analysis demonstrates that these candidates appear to be safer inhibitors. Our comprehensive computa...
Surid Mohammad Chowdhury, Shafi Ahmad Talukder, Akib Mahmud Khan, Nadia Afrin et al.
Over 50 peptides, which were known to inhibit SARS-CoV-1, were computationally screened against the receptor-binding domain (RBD) of the spike protein of SARS-CoV-2. Based on the binding affinity and interaction, 15 peptides were selected, which showed higher affinity compared to the α-helix of the ...
Md. Jahirul Islam, Akib Mahmud Khan, Md. Rimon Parves, Md Nayeem Hossain et al.
Serine-threonine kinase11 (STK11) is a tumor suppressor gene which plays a key role in regulating cell growth and apoptosis. It is widely known as a multitasking kinase and engaged in cell polarity, cell cycle arrest, chromatin remodeling, energy metabolism, and Wnt signaling. The substitutions of s...
Sinthyia Ahmed, Rumana Mahtarin, Sayeda Samina Ahmed, Shaila Akter et al.
SARS-CoV-2 virus outbreak poses a major threat to humans worldwide due to its highly contagious nature. In this study, molecular docking, molecular dynamics, and structure-activity relationship are employed to assess the binding affinity and interaction of 76 prescription drugs against RNA dependent...
Shafi Mahmud, Md. Rimon Parves, Yasir Mohamed Riza, Khaled Mahmud Sujon et al.
Snake venom of Naja naja comprises of several types of enzymes, and among them, water-soluble proteolytic enzyme, phospholipase A2 (PLA2), is noteworthy for its numerous adverse effects, such as cytotoxicity, cardiotoxicity, hemolytic, anti-coagulant, and hypotensive effects, including being highly ...
Md. Jahirul Islam, Md. Rimon Parves, Shafi Mahmud, Fahmida Alam Tithi et al.
BMPR1A (BMP type 1 receptor) is a transmembrane cell-surface receptor also known as ALK3 (activin-like kinases-3) encodes for a type I serine/threonine kinase receptor and a member of the transforming growth-factor β-receptor (TGF-β) super family. The BMPR1A has a significant interaction with BMP-2 ...
Archi Sundar Paul, Rajib Islam, Md. Rimon Parves, Abdulla Al Mamun et al.
In viral replication and transcription, the main protease (Mpro) of SARS-CoV-2 plays an important role and appears to be a vital target for drug design. In Mpro, there is a Cys-His catalytic dyad, and ligands that interact with the Cys145 assumed to be an effective approach to inhibit the Mpro. In t...
Faiyaz Md. Efaz, Shafiqul Islam, Shafi Ahmad Talukder, Shaila Akter et al.
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is continuously evolving. Although several vaccines were approved, this pandemic is still a major threat to public life. Till date, no established therapies are available against SARS-CoV-2. Peptide inhibitors hold great promise for this v...
Yasir Mohamed Riza, Md. Rimon Parves, Fahmida Alam Tithi, Sanjida Alam
Histamine-1 receptor (H1R) belongs to the family of rhodopsin-like G-protein-coupled receptors expressed in cells that mediates allergies and other pathophysiological diseases. For alleviation of allergic symptoms, H1R antagonists are therapeutic drugs; of which the most frequently prescribed are se...
Md. Rimon Parves, Yasir Mohamed Riza, Sanjida Alam, Sadia Jaman
Background Inhibition of vascular endothelial growth factor receptor 2 (VEGFR-2) tyrosine kinase by small molecules has become a promising target in the treatment of cancer. Objective In this study, we approached pharmacophore modeling coupled with a structure-based virtual screening workflow to ide...
Shafi Mahmud, Md. Jahirul Islam, Md. Rimon Parves, Md. Arif Khan et al.
The multidrug transporter P-glycoprotein is an ATP binding cassette (ABC) exporter responsible for resistance to tumor cells during chemotherapy. This study was designed with computational approaches aimed at identifying the best potent inhibitors of P-glycoprotein. Although many compounds have been...
Shafiqul Islam, Md. Rimon Parves, Md. Jahirul Islam, Muhammad Ali et al.
The L84S mutation has been observed frequently in the ORF8 protein of SARS-CoV-2, which is an accessory protein involved in various important functions such as virus propagation, pathogenesis, and evading the immune response. However, the specific effects of this mutation on the dimeric structure of...
Md. Rimon Parves, Shafi Mahmud, Yasir Mohamed Riza, Khaled Mahmud Sujon et al.
Inhibition of tumor necrosis factor-alpha (TNF-α) has become a feasible target for alleviating inflammation-mediated diseases. Currently, techniques developed, such as anti-TNF antibody therapies, prove not to be nearly as beneficial enough to effectively treat inflammation-mediated syndromes becaus...
Md.Rimon Parves
This datasets currently provide the chemical compounds extracted from Bangladeshi originated plant species. This datasets currently targeted against Covid-19 to find out novel therapeutic candidates from local plant species. The compounds were enlisted upon having reported in plant extracts and lite...