In Silico Design of Novel Anticoagulant Peptides targeting Blood Coagulation Factor VIIa by Manal S Q Al-Amri, Khalid Alrasadi, Riad Bayoumi, Yajnavalka Banerjee

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Virtual screening of phytochemical compounds as potential inhibitors against SARS-CoV-2 infection by Ram Kothandan, Cashlin Anna Suveetha Gnana Rajan, Janamitra Arjun, Rejoe Raymond Michael Raj, Sowfia Syed

Subjects: “…In silico drug design…”
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Mutual Support of Ligand- and Structure-Based Approaches—To What Extent We Can Optimize the Power of Predictive Model? Case Study of Opioid Receptors by Sabina Podlewska, Rafał Kurczab

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Prospects of Indole derivatives as methyl transfer inhibitors: antimicrobial resistance managers by Suprim Tha, Sapana Shakya, Rajani Malla, Pramod Aryal

Subjects: “…In silico drug design…”
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Identification of phytochemical compounds to inhibit the matrix-like linker protein VP26 to block the assembles of white spot syndrome virus (WSSV) envelope and nucleocapsid protei... by Mohammad Habibur Rahman Molla, Mohammed Othman Aljahdali

Subjects: “…In-silico drug design…”
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High Throughput Virtual Screening to Discover Inhibitors of the Main Protease of the Coronavirus SARS-CoV-2 by Olujide O. Olubiyi, Maryam Olagunju, Monika Keutmann, Jennifer Loschwitz, Birgit Strodel

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Selective PPAR-Delta/PPAR-Gamma Activation Improves Cognition in a Model of Alzheimer’s Disease by Ian Steinke, Manoj Govindarajulu, Priyanka Das Pinky, Jenna Bloemer, Sieun Yoo, Tracey Ward, Taylor Schaedig, Taylor Young, Fajar Setyo Wibowo, Vishnu Suppiramaniam, Rajesh H. Amin

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Compounds Identified from Marine Mangrove Plant <i>(Avicennia alba)</i> as Potential Antiviral Drug Candidates against WDSV, an In-Silico Approach by Mohammed Othman Aljahdali, Mohammad Habibur Rahman Molla, Foysal Ahammad

Subjects: “…In-silico drug design…”
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Rethinking Protein Drug Design with Highly Accurate Structure Prediction of Anti-CRISPR Proteins by Ho-Min Park, Yunseol Park, Joris Vankerschaver, Arnout Van Messem, Wesley De Neve, Hyunjin Shim

Subjects: “…in-silico drug design…”
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Anti-quorum sensing potential of selenium nanoparticles against LasI/R, RhlI/R, and PQS/MvfR in Pseudomonas aeruginosa: a molecular docking approach by Kanak Raj Kanak, Regina Sharmila Dass, Archana Pan

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Phylogenetic Tracing of Evolutionarily Conserved Zonula Occludens Toxin Reveals a “High Value” Vaccine Candidate Specific for Treating Multi-Strain <i>Pseudomonas aeruginosa</i> In... by Payam Benyamini

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Insights into novel inhibitors intending HCMV protease a computational molecular modelling investigation for antiviral drug repurposing by Noimul Hasan Siddiquee, Afsan Ara Tanni, Nikkon Sarker, Shahadul Hassan Sourav, Lamia Islam, Masuma Akter Mili, Fahima Akter, Suhag Chandra Roy, Md Abdullah-Al-Mamun, Salina Malek, Samia Afsari, Md Ashraful Islam, Shah Wajed

Subjects: “…In-silico drug design…”
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Computational Modeling of Pharmaceuticals with an Emphasis on Crossing the Blood–Brain Barrier by Patrícia Alencar Alves, Luana Cristina Camargo, Gabriel Mendonça de Souza, Márcia Renata Mortari, Mauricio Homem-de-Mello

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Computational Screening of Newly Designed Compounds against Coxsackievirus A16 and Enterovirus A71 by Amita Sripattaraphan, Kamonpan Sanachai, Warinthorn Chavasiri, Siwaporn Boonyasuppayakorn, Phornphimon Maitarad, Thanyada Rungrotmongkol

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Pocket2Drug: An Encoder-Decoder Deep Neural Network for the Target-Based Drug Design by Wentao Shi, Manali Singha, Gopal Srivastava, Limeng Pu, J. Ramanujam, J. Ramanujam, Michal Brylinski, Michal Brylinski

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Unveiling the antiviral activity of 2′,3,5,7-Tetrahydroxyflavanone as potential inhibitor of chikungunya virus envelope glycoprotein by Noimul Hasan Siddiquee, Salina Malek, Afsan Ara Tanni, Israt Jahan Mitu, Sanjida Hossain Arpa, Md Rakibul Hasan, Sayeda Eshmita Jahan Shammi, Cotton Chakma, Mahinur Mahinur, Shah Wajed, Md Ifteker Hossain, Md Aktaruzzaman, Otun Saha

Subjects: “…In-silico drug design…”
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Coarse-grained molecular dynamics simulations of biomolecules by Ken Takahashi, Takayuki Oda, Keiji Naruse

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Coarse-grained molecular dynamics simulations of biomolecules by Ken Takahashi, Takayuki Oda, Keiji Naruse

Subjects: “…coarse-grained molecular dynamics， all atom-molecular dynamics， reverse graining，protein-protein interactions， protein-lipid interactions， in silico drug design…”
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In-silico identification of novel natural drug leads against the Ebola virus VP40 protein: A promising approach for developing new antiviral therapeutics by Noimul Hasan Siddiquee, Md Ifteker Hossain, Md Enamul Kabir Talukder, Syed Afnan Arefin Nirob, Md Shourav, Israt Jahan, Umme Habiba Akter Tamanna, Pinky Das, Rahima Akter, Mahmudul Hasan, Md Abdullah-Al-Mamun, Otun Saha

Subjects: “…In-silico drug design…”
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Phytobioinformatics screening of ayurvedic plants for potential α-glucosidase inhibitors in diabetes management by Hira Khalid, Muhammad Hassan Butt, Aziz ur Rehman Aziz, Iqra Ahmad, Farzana Iqbal, Amen Shamim, Umar Nishan, Riaz Ullah, Mohamed A. Ibrahim, Arlindo Alencar Moura, Mohibullah Shah, Wenwen Sun

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