Phenolic compounds as α-glucosidase inhibitors: a docking and molecular dynamics simulation study

Authors: Swargiary, Ananta, Roy, Mritunjoy Kumar, Mahmud, Shafi

Source: Journal of biomolecular structure & dynamics. 41(9):3862-3871

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Mixed dye degradation by Bacillus pseudomycoides and Acinetobacter haemolyticus isolated from industrial effluents: A combined affirmation with wetlab and in silico studies

Authors: Shamim Hossain, Md., Kumar Paul, Gobindo, Mahmud, Shafi, Abu Saleh, Md., Salah Uddin, Md., Kumar Dutta, Amit, Kumar Roy, Apurba, Kumar Saha, Ananda, Moinuddin Sheam, Md., Ahmed, Sabbir, Mizanur Rahman, Md., Kumar Paul, Dipak, Kumar Biswas, Sudhangshu

Source: In Arabian Journal of Chemistry September 2022 15(9)

Designing potential siRNA molecules for silencing the gene of the nucleocapsid protein of Nipah virus: A computational investigation

Authors: Mahfuz, AMUB, Khan, Md. Arif, Sajib, Emran Hossain, Deb, Anamika, Mahmud, Shafi, Hasan, Mahmudul, Saha, Otun, Islam, Ariful, Rahaman, Md. Mizanur

Source: In Infection, Genetics and Evolution August 2022 102

UHPLC-Q/Orbitrap/MS based chemical fingerprinting and hepatoprotective potential of a medicinal plant, Morinda angustifolia Roxb.

Authors: Hasan, Md Mehedi, Zilani, Md Nazmul Hasan, Akter, Sheuly, Nasrin, Papia, Shajib, Gazi Mohammad Al, Islam, Md Aminul, Biswas, Partha, Mahmud, Shafi, Saleh, Md Abu, Hasan, Md Nazmul, Uddin, Shaikh Jamal, Shilpi, Jamil Ahmad

Source: In South African Journal of Botany August 2022 148:561-572

Synthesis, antimicrobial, molecular docking and molecular dynamics studies of lauroyl thymidine analogs against SARS-CoV-2: POM study and identification of the pharmacophore sites

Authors: Anowar Hosen, Mohammed, Sultana Munia, Nasrin, Al-Ghorbani, Mohammed, Baashen, Mohammed, Almalki, Faisal A., Ben Hadda, Taibi, Ali, Ferdausi, Mahmud, Shafi, Abu Saleh, Md., Laaroussi, Hamid, Kawsar, Sarkar M.A.

Source: In Bioorganic Chemistry August 2022 125

In search of novel inhibitors of anti-cancer drug target fibroblast growth factor receptors: Insights from virtual screening, molecular docking, and molecular dynamics

Authors: Mahfuz, A M U B, Khan, Md. Arif, Biswas, Suvro, Afrose, Shamima, Mahmud, Shafi, Mohammed Bahadur, Newaz, Ahmed, Firoz

Source: In Arabian Journal of Chemistry July 2022 15(7)

Computational screening and biochemical analysis of Pistacia integerrima and Pandanus odorifer plants to find effective inhibitors against Receptor-Binding domain (RBD) of the spike protein of SARS-Cov-2

Authors: Kumar Paul, Gobindo, Mahmud, Shafi, Aldahish, Afaf A, Afroze, Mirola, Biswas, Suvro, Briti Ray Gupta, Swagota, Hasan Razu, Mahmudul, Zaman, Shahriar, Salah Uddin, Md., Nahari, Mohammed H, Merae Alshahrani, Mohammed, Abdul Rahman Alshahrani, Mohammed, Khan, Mala, Abu Saleh, Md.

Source: In Arabian Journal of Chemistry February 2022 15(2)

Screening of phytochemicals as potent inhibitor of 3-chymotrypsin and papain-like proteases of SARS-CoV2: an in silico approach to combat COVID-19

Authors: Swargiary, Ananta, Mahmud, Shafi, Saleh, Md. Abu

Source: Journal of biomolecular structure & dynamics. 40(5):2067-2081

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Pathogenicity and virulence of Marburg virus

Authors: Abir, Mehedy Hasan, Rahman, Tanjilur, Das, Ayan, Etu, Silvia Naznin, Nafiz, Iqbal Hossain, Rakib, Ahmed, Mitra, Saikat, Emran, Talha Bin, Dhama, Kuldeep, Islam, Ariful, Siyadatpanah, Abolghasem, Mahmud, Shafi, Kim, Bonlgee, Hassan, Mohammad Mahmudul

Source: Virulence. 13(1):609-633

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100174030041.0x000001&indx=1&recIds=ETOCvdc_100174030041.0x000001

Designing potent inhibitors against the multidrug resistance P-glycoprotein

Authors: Mahmud, Shafi, Islam, Md. Jahirul, Parves, Md. Rimon, Khan, Md. Arif, Tabussum, Lamiya, Ahmed, Sinthyia, Ali, Md. Ackas, Fakayode, Sayo O., Halim, Mohammad A.

Source: Journal of biomolecular structure & dynamics. 40(19):9403-9415

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100169046472.0x000001&indx=1&recIds=ETOCvdc_100169046472.0x000001

Identification of potential phytochemicals from Citrus Limon against main protease of SARS-CoV-2: molecular docking, molecular dynamic simulations and quantum computations

Authors: Khan, Jishan, Sakib, Shahenur Alam, Mahmud, Shafi, Khan, Zidan, Islam, Mohammad Nazmul, Sakib, Mahfuz Ahmed, Emran, Talha Bin, Simal-Gandara, Jesus

Source: Journal of biomolecular structure & dynamics. 40(21):10741-10752

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100168960561.0x000001&indx=1&recIds=ETOCvdc_100168960561.0x000001

Synthesis, antimicrobial, SAR, PASS, molecular docking, molecular dynamics and pharmacokinetics studies of 5′-O-uridine derivatives bearing acyl moieties: POM study and identification of the pharmacophore sites

Authors: Munia, Nasrin S., Hosen, Mohammed A., Azzam, Khaldun M. A., Al-Ghorbani, Mohammed, Baashen, Mohammed, Hossain, Mohammed K., Ali, Ferdausi, Mahmud, Shafi, Shimu, Mst. S. S., Almalki, Faisal A., Hadda, Taibi B., Laaroussi, Hamid, Naimi, Souad, Kawsar, Sarkar M. A.

Source: Nucleosides, nucleotides & nucleic acids. 41(10):1036-1083

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100165697681.0x000001&indx=1&recIds=ETOCvdc_100165697681.0x000001

Dominant clade‐featured SARS‐CoV‐2 co‐occurring mutations reveal plausible epistasis: An in silico based hypothetical model

Authors: Alam, A. S. M. Rubayet Ul, Islam, Ovinu Kibria, Hasan, Md. Shazid, Islam, Mir Raihanul, Mahmud, Shafi, Al‐Emran, Hassan M., Jahid, Iqbal Kabir, Crandall, Keith A., Hossain, M. Anwar

Source: Journal of medical virology. 94(3):1035-1049

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100151859257.0x000001&indx=1&recIds=ETOCvdc_100151859257.0x000001

In vitro antioxidant and cytotoxicity activities and in silico anticancer property of methanolic leaf extract of Leucasindica

Authors: Susmi, Tasmina Ferdous, Rahman Khan, Md Moshiur, Rahman, Atikur, Mahmud, Shafi, Saleh, Md Abu, Reza, Md Abu, Rahi, Md Sifat

Source: In Informatics in Medicine Unlocked 2022 31

Fermentation optimization of cellulase production from sugarcane bagasse by Bacillus pseudomycoides and molecular modeling study of cellulase

Authors: Pramanik, Sajib Kumar, Mahmud, Shafi, Paul, Gobindo Kumar, Jabin, Tabassum, Naher, Kamrun, Uddin, Md. Salah, Zaman, Shahriar, Saleh, Md. Abu

Source: In Current Research in Microbial Sciences December 2021 2

Biochemical and in silico study of leaf and bark extracts from Aphanamixis polystachya against common pathogenic bacteria

Authors: Paul, Gobindo Kumar, Mahmud, Shafi, Hasan, Md. Mehedi, Zaman, Shahriar, Uddin, Md. Salah, Saleh, Md. Abu

Source: In Saudi Journal of Biological Sciences November 2021 28(11):6592-6605

In vitro and in silico approach of fungal growth inhibition by Trichoderma asperellum HbGT6-07 derived volatile organic compounds

Authors: Kamaruzzaman, Md., Islam, Md. Samiul, Mahmud, Shafi, Polash, Shakil Ahmed, Sultana, Razia, Hasan, Md. Amit, Wang, Chao, Jiang, Chunhao

Source: In Arabian Journal of Chemistry September 2021 14(9)

Antiviral peptides against the main protease of SARS-CoV-2: A molecular docking and dynamics study

Authors: Mahmud, Shafi, Biswas, Suvro, Kumar Paul, Gobindo, Mita, Mohasana Akter, Afrose, Shamima, Robiul Hasan, Md., Sharmin Sultana Shimu, Mst., Uddin, Mohammad Abu Raihan, Salah Uddin, Md., Zaman, Shahriar, Kaderi Kibria, K.M., Arif Khan, Md., Bin Emran, Talha, Abu Saleh, Md.

Source: In Arabian Journal of Chemistry September 2021 14(9)

In silico analysis of ciprofloxacin analogs as inhibitors of DNA gyrase of Staphylococcusaureus

Authors: Hasan, Md. Rakhibul, Chowdhury, Surid Mohammad, Aziz, Md. Abdul, Shahriar, Asif, Ahmed, Hossain, Khan, Md. Arif, Mahmud, Shafi, Emran, Talha Bin

Source: In Informatics in Medicine Unlocked 2021 26

Physicochemical, spectral, molecular docking and ADMET studies of Bisphenol analogues; A computational approach

Authors: Uzzaman, Monir, Hasan, Md. Kamrul, Mahmud, Shafi, Yousuf, Abu, Islam, Saidul, Uddin, Mohammad Nasir, Barua, Ayan

Source: In Informatics in Medicine Unlocked 2021 25