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  1. Article ; Online: Congenital Chylous Ascites: A Rare Cause of Infantile Ascites Treated With MCT-Based Diet and Octreotide.

    Rashid, Rafia / Shafi Ahmed, Syed / Mahmud, Salahuddin

    JPGN reports

    2021  Volume 3, Issue 1, Page(s) e149

    Abstract: Congenital chylous ascites (CCAs) are a rare disease that results from the accumulation of chylomicron-rich lymphatic fluid within the peritoneal cavity due to maldevelopment of the intra-abdominal lymphatic system. Medium-chain triglyceride (MCT)-based ... ...

    Abstract Congenital chylous ascites (CCAs) are a rare disease that results from the accumulation of chylomicron-rich lymphatic fluid within the peritoneal cavity due to maldevelopment of the intra-abdominal lymphatic system. Medium-chain triglyceride (MCT)-based diet, total parenteral nutrition (TPN), and repeated paracentesis are considered supportive management for CCA. Cases unresponsive to conservative treatment usually require surgical intervention. We report a case of CCA in a premature neonate treated successfully with intravenous infusion of octreotide (synthetic somatostatin analog), after failing to respond to supportive therapies. Due to the lack of standards in diagnosis and treatment, this disease constitutes a medical challenge, and individual therapy seems to be noteworthy.
    Language English
    Publishing date 2021-12-10
    Publishing country United States
    Document type Case Reports
    ISSN 2691-171X
    ISSN (online) 2691-171X
    DOI 10.1097/PG9.0000000000000149
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Phenolic compounds as α-glucosidase inhibitors: a docking and molecular dynamics simulation study.

    Swargiary, Ananta / Roy, Mritunjoy Kumar / Mahmud, Shafi

    Journal of biomolecular structure & dynamics

    2022  Volume 41, Issue 9, Page(s) 3862–3871

    Abstract: Phenolic compounds possess significant biological activity. Several pieces of research emphasize the medicinal importance of phenolic compounds, including diabetes. The present study investigated the α-glucosidase inhibitory activity of phenolic ... ...

    Abstract Phenolic compounds possess significant biological activity. Several pieces of research emphasize the medicinal importance of phenolic compounds, including diabetes. The present study investigated the α-glucosidase inhibitory activity of phenolic compounds reported from several plants. The phenolic compounds reported in different literature were collected. Molecular docking was carried out using AutoDock Vina. Various physicochemical properties such as size, LogP, molecular complexity, hydrogen bonding properties of phenolic compounds were correlated with the binding affinities. Furthermore, MD simulation was carried out to study the structural stability of the docking complexes. A total of 155 phenolic compounds were reported from different plants. Amentoflavone showed the strongest binding affinity with α-glucosidase, much more potent than reference acarbose. The binding energy showed a good correlation with the molecular complexity, hydrogen bond donor and acceptor property and heavy atom counts of the compounds. The polarity of the surface area also showed a positive correlation with the binding affinity of the compounds. The best docking phenolic compound, amentoflavone, showed stable binding affinity and conformation during the simulation period compared to apoprotein and acarbose-docking complex. The top ten phenolic compounds, including amentoflavone, showed considerable drug-likeness properties with fewer toxicity effects. The study suggests that the amentoflavone could be a potential therapeutic drug as an α-glucosidase inhibitor and help control postprandial hyperglycemia.Communicated by Ramaswamy H. Sarma.
    MeSH term(s) Glycoside Hydrolase Inhibitors/pharmacology ; Glycoside Hydrolase Inhibitors/chemistry ; Acarbose/pharmacology ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; alpha-Glucosidases/chemistry ; Phenols/pharmacology
    Chemical Substances Glycoside Hydrolase Inhibitors ; Acarbose (T58MSI464G) ; alpha-Glucosidases (EC 3.2.1.20) ; Phenols
    Language English
    Publishing date 2022-04-01
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2022.2058092
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article: Biochemical and

    Paul, Gobindo Kumar / Mahmud, Shafi / Hasan, Md Mehedi / Zaman, Shahriar / Uddin, Md Salah / Saleh, Md Abu

    Saudi journal of biological sciences

    2021  Volume 28, Issue 11, Page(s) 6592–6605

    Abstract: Aphanamixis ... ...

    Abstract Aphanamixis polystachya
    Language English
    Publishing date 2021-07-16
    Publishing country Saudi Arabia
    Document type Journal Article
    ZDB-ID 2515206-3
    ISSN 2213-7106 ; 1319-562X
    ISSN (online) 2213-7106
    ISSN 1319-562X
    DOI 10.1016/j.sjbs.2021.07.032
    Database MEDical Literature Analysis and Retrieval System OnLINE

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

    Swargiary, Ananta / Mahmud, Shafi / Saleh, Md Abu

    Journal of biomolecular structure & dynamics

    2020  Volume 40, Issue 5, Page(s) 2067–2081

    Abstract: COVID-19 and its causative organism SARS-CoV2 that emerged from Wuhan city, China have paralyzed the world. With no clinically approved drugs, the global health system is struggling to find an effective treatment measure. At this crucial juncture, ... ...

    Abstract COVID-19 and its causative organism SARS-CoV2 that emerged from Wuhan city, China have paralyzed the world. With no clinically approved drugs, the global health system is struggling to find an effective treatment measure. At this crucial juncture, screening of plant-derived compounds may be an effective strategy to combat COVID-19. The present study investigated the binding affinity of phytocompounds with 3-Chymotrypsin-like (3CLpro) and Papain-like proteases (PLpro) of SARS-CoV2 using
    MeSH term(s) COVID-19 ; Chymotrypsin ; Humans ; Molecular Docking Simulation ; Papain ; Peptide Hydrolases ; Phytochemicals/pharmacology ; RNA, Viral ; SARS-CoV-2
    Chemical Substances Phytochemicals ; RNA, Viral ; Peptide Hydrolases (EC 3.4.-) ; Chymotrypsin (EC 3.4.21.1) ; Papain (EC 3.4.22.2)
    Keywords covid19
    Language English
    Publishing date 2020-10-22
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2020.1835729
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: In silico design of an epitope-based vaccine against choline binding protein A of Streptococcus pneumoniae

    Meherunnesa Munia / Shafi Mahmud / Mohammed Mohasin / K.M. Kaderi Kibria

    Informatics in Medicine Unlocked, Vol 23, Iss , Pp 100546- (2021)

    2021  

    Abstract: Streptococcus pneumoniae (Pneumococcus) accounts for a major global health burden that causes bacterial pneumonia, sepsis, otitis media, and meningitis. It is responsible for great morbidity and mortality globally. Available pneumonia vaccines are either ...

    Abstract Streptococcus pneumoniae (Pneumococcus) accounts for a major global health burden that causes bacterial pneumonia, sepsis, otitis media, and meningitis. It is responsible for great morbidity and mortality globally. Available pneumonia vaccines are either carbohydrate-based vaccines or not protective against specific serotypes. Besides, antibiotic resistance to pneumococci justifies further attention to explore new vaccine candidates. The invariant peptide-based vaccines are not only immunogenic for all age groups but also protective against all serotypes of pneumococci. Initially, we searched for potential vaccine candidates of pneumococcus through literature mining. We found Choline binding protein A (CbpA) as a potential immunogenic extracellular protein. Next we applied the immunoinformatic approach to design a multi-epitope based vaccine (MEV) candidate of CbpA against pneumococcus. Furthermore, the protein sequence revealed the immunogenic T-cell epitopes of CbpA. The affinity between the T-cell epitope and MHC molecule was evaluated by Molecular docking (MD) analyses. We found a single 15-mer T-cell epitope (AMATGWLQYNGSWYY), which has not only affinity for both MHC class I and class II but also has the highest population coverage. Besides, the B-cell and IFNγ-inducing epitopes were also selected. All the peptides were assessed for conservancy, allergenicity, immunogenicity, and hydrophobicity. Finally, we assembled the best T-cell, B-cell, and IFNγ-inducing epitopes to make an MEV. The docking and MD simulation study revealed a strong affinity between the MEV and Toll-like receptors. Therefore, we propose that MEV of CbpA could be a novel vaccine candidate, which may induce both humoral and cellular immune responses to non-serotype-specific pneumococcus.
    Keywords Streptococcus pneumoniae ; MHC ; Choline binding protein A (CbpA) ; Epitope based vaccine ; Computer applications to medicine. Medical informatics ; R858-859.7
    Subject code 570
    Language English
    Publishing date 2021-01-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  6. Article: Identification of Zinc-Binding Inhibitors of Matrix Metalloproteinase-9 to Prevent Cancer Through Deep Learning and Molecular Dynamics Simulation Approach.

    Mathpal, Shalini / Sharma, Priyanka / Joshi, Tushar / Pande, Veena / Mahmud, Shafi / Jeong, Mi-Kyung / Obaidullah, Ahmad J / Chandra, Subhash / Kim, Bonglee

    Frontiers in molecular biosciences

    2022  Volume 9, Page(s) 857430

    Abstract: The overexpression of matrix metalloproteinase-9 (MMP-9) is associated with tumor development and angiogenesis, and hence, it has been considered an attractive drug target for anticancer therapy. To assist in drug design endeavors for MMP-9 targets, ... ...

    Abstract The overexpression of matrix metalloproteinase-9 (MMP-9) is associated with tumor development and angiogenesis, and hence, it has been considered an attractive drug target for anticancer therapy. To assist in drug design endeavors for MMP-9 targets, an
    Language English
    Publishing date 2022-03-31
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2814330-9
    ISSN 2296-889X
    ISSN 2296-889X
    DOI 10.3389/fmolb.2022.857430
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Screening of phytochemicals as potent inhibitor of 3-chymotrypsin and papain-like proteases of SARS-CoV2

    Swargiary, Ananta / Mahmud, Shafi / Saleh, Md. Abu

    Journal of Biomolecular Structure and Dynamics

    an in silico approach to combat COVID-19

    2020  , Page(s) 1–15

    Keywords Molecular Biology ; Structural Biology ; General Medicine ; covid19
    Language English
    Publisher Informa UK Limited
    Publishing country uk
    Document type Article ; Online
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2020.1835729
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  8. Article: Inhibition of

    Benrahou, Kaoutar / Naceiri Mrabti, Hanae / Bouyahya, Abdelhakim / Daoudi, Nour Elhouda / Bnouham, Mohamed / Mezzour, Hicham / Mahmud, Shafi / Alshahrani, Mohammed Merae / Obaidullah, Ahmad J / Cherrah, Yahia / Faouzi, My El Abbes

    Evidence-based complementary and alternative medicine : eCAM

    2022  Volume 2022, Page(s) 5868682

    Abstract: ... Erodium ... ...

    Abstract Erodium guttatum
    Language English
    Publishing date 2022-08-17
    Publishing country United States
    Document type Journal Article
    ZDB-ID 2171158-6
    ISSN 1741-4288 ; 1741-427X
    ISSN (online) 1741-4288
    ISSN 1741-427X
    DOI 10.1155/2022/5868682
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article: Determination of Volatile Compounds of

    Hamad Al-Mijalli, Samiah / ELsharkawy, Eman R / Abdallah, Emad M / Hamed, Munerah / El Omari, Nasreddine / Mahmud, Shafi / Alshahrani, Mohammed Merae / Mrabti, Hanae Naceiri / Bouyahya, Abdelhakim

    Evidence-based complementary and alternative medicine : eCAM

    2022  Volume 2022, Page(s) 9306251

    Abstract: ... Mentha ... ...

    Abstract Mentha piperita
    Language English
    Publishing date 2022-06-14
    Publishing country United States
    Document type Journal Article
    ZDB-ID 2171158-6
    ISSN 1741-4288 ; 1741-427X
    ISSN (online) 1741-4288
    ISSN 1741-427X
    DOI 10.1155/2022/9306251
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: Identification and in silico molecular modelling study of newly isolated Bacillus subtilis SI-18 strain against S9 protein of Rhizoctonia solani

    Md. Samiul Islam / Shafi Mahmud / Razia Sultana / Wubei Dong

    Arabian Journal of Chemistry, Vol 13, Iss 12, Pp 8600-

    2020  Volume 8612

    Abstract: The numerous bioactive components from Bacillus subtilis are commonly used as antimicrobial agents for reducing plant diseases caused by fungal pathovars. In this study, we isolated and identified B. subtilis SI-18 strain from twenty isolates of ... ...

    Abstract The numerous bioactive components from Bacillus subtilis are commonly used as antimicrobial agents for reducing plant diseases caused by fungal pathovars. In this study, we isolated and identified B. subtilis SI-18 strain from twenty isolates of rhizosphere soil through morphological and molecular approaches, and explored its inhibitory activities against Rhizoctonia solani. According to morphological features and 16S rRNA and gyrB gene sequence analysis, B. subtilis SI-18 strain was identified. Additionally, the culture filtrate of B. subtilis SI-18 resulted in the suppression of R. solani mycelium growth and material leakage from the cells. Then, we have performed homology modelling and molecular docking study of S9 protein from R. solani where three potential compounds (D1, D2, and D3) were identified among 134 antimicrobial compounds derived from B. subtilis group based on higher binding energy and interaction at the active grove of the target protein. The D1 compound creates alkyl bond at Val48 whereas D2 also binds with Val48 by creating hydrogen bond. On the other hand, two hydrogen bonds were observed at Val48 and Ile52 by D3, which might be responsible for possible blocking of the target S9 protein of R. solani. To validate the docking study and understand the change in drug-ligand conformation, molecular dynamics simulation was assessed where rigid conformation was found for D1, D2 and D3 complexes. Moreover, ADMET study confirms that no toxicity and carcinogenicity were found for screened compounds. Based on our studies, we demonstrated that compounds D1, D2, and D3 derived from B. subtilis can be a potential inhibitor of S9 protein of R. solani that might be a possible strategy for fungal disease prevention.
    Keywords Bacillus subtilis ; Antimicrobial potential ; Rhizoctonia solani ; S9 protein ; Molecular docking ; Chemistry ; QD1-999
    Subject code 500
    Language English
    Publishing date 2020-12-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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