Research & Publications
Discover our latest findings and contributions to the world of bioinformatics and computational biology.
In silico evaluation of Ocimum sanctum phytochemicals for diabetic foot ulcer therapy through docking, ADMET, DFT, and molecular dynamics
By Sk. Faisal Ahmed, Md. Raihan Ahmed, Md. Faisal Patwary Hemal, Faria Mehjabin Chandni, Tousif Arafat Rafsan, Susmoy Sarker, Jaikee Kumar Singh, Krishan Kant Meena, Kajal Arora6 & Abhishek Kumar Verma
This study explores the potential of phytocompounds derived from Ocimum sanctum (Holy Basil) to accelerate the healing of diabetic foot ulcers (DFUs). The research targets MMP-9, …
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Cheminformatics-based analysis identified Novel compounds from Nelumbo nucifera as potential inhibitors targeting PI3k/Akt/mTOR Pathway of HR+/HER2- subtype for Breast Cancer
By Sk Faisal Ahmed, Proja Barua, Md Al Amin, Rahnuma Tabassum, Mir Mohammad Ehsanul Haque, Lamia Islam, Md Shohel Hossain, Abhishek Kumar Verma
The present study investigates the in-silico identification of novel phytochemical inhibitors from N. nucifera molecularly targeting the PI3K/Akt/mTOR signalling pathway as a brea…
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Computational analysis of miRNA mediated KDR gene regulation and natural VEGFR2 inhibitors from Persicaria hydropiper in hepatocellular carcinoma
By Sk Faisal Ahmed, Sunbin Samin, Amalesh Mondal, Md Fahim Islam, Hafiza Akter Laboni, Azmin Alam Ela, Tithi Mondal
Liver cancer is one of the deadliest cancers worldwide. There is a growing need for natural therapeutic options due to the rising global morbidity incidence of liver cancer. Due t…
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Licoisoflavone B and glabridin from Glycyrrhiza glabra as potent nucleoprotein antagonists of Lassa virus: insights from molecular docking, dynamics simulation, PCA, and DFT studies
By Sk. Faisal Ahmed , Md. Masudur Rahman Munna, Md. Hossain Ahme , Md. Mostafizur Rahman, Minhajul Islam, Esha Mony Bristy
Lassa virus, a deadly pathogen in West and Central Africa with no available vaccine and limited treatment options, urgently requires new therapies. This study screened 69 phytoche…
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In silico identification of promising PD-L1 inhibitors from selected indian medicinal plants for treatment of triple negative breast cancer
By Sk. Faisal Ahmed, Md. Shohel Hossain, Amalesh Mondal, Musab Shahariar, Shormila Akter Sumya, Nahid Sultan Rizu, Lamia Hasan Joarder Barsha
Triple-negative breast cancer (TNBC) is a highly aggressive subtype with limited therapeutic targets and poor survival outcomes. Given the limitations of antibody-based PD-1/PD-L1…
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In Silico Identification of Emblica officinalis Compounds Inhibiting Thermolabile Hemolysin from Vibrio alginolyticus in Shrimp
By Sayed Mashequl Bari, Meamaching Marma, Nafees Bin Reza, Sk. Faisal Ahmed, Shoriful Islam, Nafis Rayhan, Md. Alomgir Hossian, Md. Matiur Rahman and Md. Saiful Alam
Vibrio alginolyticus is a major pathogen in shrimp aquaculture, and reliance on antibiotics raises concerns about resistance. This study used computational approaches to explore g…
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Synthesis, antiviral activity, molecular docking, and molecular dynamics studies of ethoxy phthalimide pyrazole derivatives against Cytomegalovirus and Varicella-Zoster virus: potential consequences and strategies for developing new antiviral treatments
By Abhishek Kumar Verma, Vipin Yadav, Ali Asger Bhojiya, Sudhir K. Upadhyay, Nripendra Singh, Shruti Shree Pareek, Mohammad Ashid, Sk. Faisal Ahmed, Md. Shahadat Hossain
Substituted ethoxy phthalimide pyrazole derivatives (6a–e) were synthesized and evaluated for antiviral potential against CMV and VZV. Docking and in vitro studies showed strong, …
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Identification of novel inhibitors of high affinity iron permease (FTR1) through implementing pharmacokinetics index to fight against black fungus: An in silico approach
By Mahafujul Islam Quadery Tonmoy, Sk. Faisal Ahmed, Ithmam Hami, Md. Shahriar Kabir Shakil, Abhishek Kumar Verma, Mahmudul Hasan, Hasan Al Reza, Newaz Mohammed Bahadur, Md Mizanur Rahaman, Md Shahadat Hossain
This study focuses on identifying novel inhibitors for the FTR1 protein to combat black fungus infections using pharmacokinetic indices. An in silico approach allows for the virtu…
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Identification of 1, 2, 4-Triazine and Its Derivatives Against Lanosterol 14-Demethylase (CYP51) Property of Candida albicans: Influence on the Development of New Antifungal Therapeutic Strategies
By Abhishek Kumar Verma, Aarfah Majid, Md. Shahadat Hossain3, SK. Faisal Ahmed3,MohammadAshid, Ali Asger Bhojiya, Sudhir K. Upadhyay,Naveen Kumar Vishvakarma and Mudassir Alam
The focus here is on identifying compounds effective against the Lanosterol 14-demethylase (CYP51) enzyme of Candida albicans, a critical target for antifungal therapy. The study …
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In silico identification of ethoxy phthalimide pyrazole derivatives as IL-17A and IL-18 targeted gouty arthritis agents
By Abhishek Kumar Verma, Md. Shahadat Hossain, SK. Faisal Ahmed, Nasir Hussain, Mohammad Ashid, Sudhir K. Upadhyay,Naveen Kumar Vishvakarma,Ali Asger Bhojiya, Sandeep Kumar Srivastava
This research identifies inhibitors of BNAP, a target associated with the cytokines IL17A and IL18, which are implicated in the inflammatory process of gouty arthritis. Molecular …
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