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Modified coptisine derivatives as an inhibitor against pathogenic Rhizomucor miehei, Mycolicibacterium smegmatis (Black Fungus), Monkeypox, and Marburg virus by molecular docking and molecular dynamics simulation-based drug design approach.
Published in:
Frontiers in Pharmacology, 2023, p. 1, doi. 10.3389/fphar.2023.1140494
By:
- Akash, Shopnil;
- Hossain, Arafat;
- Mukerjee, Nobendu;
- Sarker, Md. Moklesur Rahman;
- Khan, Mohammad Firoz;
- Hossain, Md. Jamal;
- Rashid, Mohammad A.;
- Kumer, Ajoy;
- Ghosh, Arabinda;
- León-Figueroa, Darwin A.;
- Barboza, Joshuan J.;
- Padhi, Bijaya Kumar;
- Sah, Ranjit
Publication type:
Article
The computational screening of inhibitor for black fungus and white fungus by D-glucofuranose derivatives using in silico and SAR study.
Published in:
Organic Communications, 2021, v. 14, n. 4, p. 305, doi. 10.25135/acg.oc.116.2108.2188
By:
- Kumer, Ajoy;
- Chakma, Unesco;
- Matin, Mohammed M.;
- Akash, Shopnil;
- Chando, Akhel;
- Howlader, Debashis
Publication type:
Article
Antibacterial, antifungal and antiviral activities of pyrimido [4,5-d]pyrimidine derivatives through computational approaches.
Published in:
Organic Communications, 2022, v. 15, n. 3, p. 239, doi. 10.25135/acg.oc.133.2204.2439
By:
- Alam, Mahbub;
- Kobir, Md. Eleas;
- Kumer, Ajoy;
- Chakma, Unesco;
- Akter, Parul;
- Bhuiyan, Md. Mosharef Hossain
Publication type:
Article
Chemical descriptors, PASS, molecular docking, molecular dynamics and ADMET predictions of glucopyranoside derivatives as inhibitors to bacteria and fungi growth.
Published in:
Organic Communications, 2022, v. 15, n. 2, p. 184, doi. 10.25135/acg.oc.122.2203.2397
By:
- Kawsar, Sarkar M. A.;
- Kumer, Ajoy;
- Munia, Nasrin S.;
- Hosen, Mohammed A.;
- Chakma, Unesco;
- Akash, Shopnil
Publication type:
Article
Development of new bioactive molecules to treat breast and lung cancer with natural myricetin and its derivatives: A computational and SAR approach.
Published in:
Frontiers in Cellular & Infection Microbiology, 2022, v. 12, p. 1, doi. 10.3389/fcimb.2022.952297
By:
- Akash, Shopnil;
- Kumer, Ajoy;
- Rahman, Md. Mominur;
- Bin Emran, Talha;
- Sharma, Rohit;
- Singla, Rajeev K.;
- Alhumaydhi, Fahad A.;
- Khandaker, Mayeen Uddin;
- Park, Moon Nyeo;
- Idris, Abubakr M.;
- Wilairatana, Polrat;
- Kim, Bonglee
Publication type:
Article
Structural, Electronic, Elastic, Mechanical, and Opto-Electronic Properties for ZnAg2SnS4 and ZnAg2Sn0.93Fe0.07S4 Photocatalyst Effort on Wastewater Treatment through the First Principle Study
Published in:
Advances in Condensed Matter Physics, 2023, p. 1, doi. 10.1155/2023/8717656
By:
- Islam, Mohammad Jahidul;
- Sohag, Md. Sabbir Hasan;
- Chakma, Unesco;
- Kumer, Ajoy;
- Alam, Md. Monsur;
- Nazrul Islam Khan, Mohammed
Publication type:
Article
A drug design strategy based on molecular docking and molecular dynamics simulations applied to development of inhibitor against triple-negative breast cancer by Scutellarein derivatives.
Published in:
PLoS ONE, 2023, v. 18, n. 10, p. 1, doi. 10.1371/journal.pone.0283271
By:
- Akash, Shopnil;
- Aovi, Farjana Islam;
- Azad, Md. A. K.;
- Kumer, Ajoy;
- Chakma, Unesco;
- Islam, Md. Rezaul;
- Mukerjee, Nobendu;
- Rahman, Md. Mominur;
- Bayıl, Imren;
- Rashid, Summya;
- Sharma, Rohit
Publication type:
Article
A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations.
Published in:
Biochemistry Research International, 2023, p. 1, doi. 10.1155/2023/9975275
By:
- Mortuza, Md. Golam;
- Roni, Md Abul Hasan;
- Kumer, Ajoy;
- Biswas, Suvro;
- Saleh, Md. Abu;
- Islam, Shirmin;
- Sadaf, Samia;
- Akther, Fahmida
Publication type:
Article
Investigation of the New Inhibitors by Sulfadiazine and Modified Derivatives of α-D-glucopyranoside for White Spot Syndrome Virus Disease of Shrimp by In Silico: Quantum Calculations, Molecular Docking, ADMET and Molecular Dynamics Study.
Published in:
Molecules, 2022, v. 27, n. 12, p. 3694, doi. 10.3390/molecules27123694
By:
- Kumer, Ajoy;
- Chakma, Unesco;
- Rana, Md Masud;
- Chandro, Akhel;
- Akash, Shopnil;
- Elseehy, Mona M.;
- Albogami, Sarah;
- El-Shehawi, Ahmed M.
Publication type:
Article
MODIFIED D-GLUCOFURANOSE COMPUTATIONALLY SCREENING FOR INHIBITOR OF BREAST CANCER AND TRIPLE BREAST CANCER: CHEMICAL DESCRIPTOR, MOLECULAR DOCKING, MOLECULAR DYNAMICS AND QSAR.
Published in:
Journal of the Chilean Chemical Society, 2022, v. 67, n. 3, p. 5623, doi. 10.4067/s0717-97072022000305623
By:
- KUMER, AJOY;
- CHAKMA, UNESCO;
- CHANDRO, AKHEL;
- HOWLADER, DEBASHIS;
- AKASH, SHOPNIL;
- KOBIR, MD. ELEAS;
- HOSSAIN, TOMAL;
- MATIN, MOHAMMED M.
Publication type:
Article
THE COMPUTATIONAL INVESTIGATION OF SIXTEEN ANTIVIRAL DRUGS AGAINST MAIN PROTEASE (MPRO) AND SPIKE PROTEASE (SPRO) OF SARS-CoV-2.
Published in:
Journal of the Chilean Chemical Society, 2021, v. 66, n. 4, p. 5339, doi. 10.4067/s0717-97072021000405339
By:
- KUMER, AJOY;
- CHAKMA, UNESCO;
- ISLAM, MD. TAWHIDUL;
- HOWLADER, DEBASHIS;
- HOSSAIN, TOMAL
Publication type:
Article
COMPUTATIONAL INVESTIGATION OF METHYL _-D-GLUCOPYRANOSIDE DERIVATIVES AS INHIBITOR AGAINST BACTERIA, FUNGI AND COVID-19 (SARS-2).
Published in:
Journal of the Chilean Chemical Society, 2021, v. 66, n. 2, p. 5206, doi. 10.4067/s0717-97072021000205206
By:
- KAWSAR, SARKAR M. A.;
- KUMER, AJOY
Publication type:
Article
Liquid biopsy—A biomarker‐based revolutionising technique in cancer therapy.
Published in:
Clinical & Translational Discovery, 2024, v. 4, n. 5, p. 1, doi. 10.1002/ctd2.70006
By:
- Sarkar, Subham;
- Chakraborty, Samraggi;
- Ghosh, Soubhagya;
- Chowdhury, Ekanansha Roy;
- Rajak, Jenifer;
- Mitra, Arup Kumar;
- Kumer, Ajoy;
- Dhara, Bikram
Publication type:
Article
Anti-parasitic drug discovery against Babesia microti by natural compounds: an extensive computational drug design approach.
Published in:
Frontiers in Cellular & Infection Microbiology, 2023, p. 1, doi. 10.3389/fcimb.2023.1222913
By:
- Akash, Shopnil;
- Hosen, Md. Eram;
- Mahmood, Sajjat;
- Supti, Sumaiya Jahan;
- Kumer, Ajoy;
- Sultana, Shamima;
- Jannat, Sultana;
- Bayıl, Imren;
- Nafidi, Hiba-Allah;
- Bin Jardan, Yousef A.;
- Mekonnen, Amare Bitew;
- Bourhia, Mohammed
Publication type:
Article
Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approach.
Published in:
Frontiers in Cellular & Infection Microbiology, 2023, p. 1, doi. 10.3389/fcimb.2023.1188763
By:
- Al Mashud, Md. Abdullah;
- Kumer, Ajoy;
- Mukerjee, Nobendu;
- Chandro, Akhel;
- Maitra, Swastika;
- Chakma, Unesco;
- Dey, Abhijit;
- Akash, Shopnil;
- Alexiou, Athanasiosis;
- Khan, Azmat Ali;
- Alanazi, Amer M.;
- Ghosh, Arabinda;
- Kow-Tong Chen;
- Sharma, Rohit
Publication type:
Article
Dual drug‐loaded polymeric mixed micelles for ovarian cancer: Approach to enhanced therapeutic efficacy of albendazole and paclitaxel.
Published in:
Journal of Cellular & Molecular Medicine, 2024, v. 28, n. 11, p. 1, doi. 10.1111/jcmm.18389
By:
- Gaikwad, Nikita Maruti;
- Chaudhari, Pravin Digambar;
- Shaikh, Karimunnisa Sameer;
- Chaudhari, Somdatta Y.;
- Pathare, Sandeep S.;
- Shaikh, Amir Afzal;
- Aljarba, Nada H.;
- Kumer, Ajoy;
- Dhara, Bikram
Publication type:
Article
Decoding dynamic interactions between EGFR‐TKD and DAC through computational and experimental approaches: A novel breakthrough in lung melanoma treatment.
Published in:
Journal of Cellular & Molecular Medicine, 2024, v. 28, n. 9, p. 1, doi. 10.1111/jcmm.18263
By:
- Meher, Rajesh Kumar;
- Mir, Showkat Ahmad;
- Singh, Kritika;
- Mukerjee, Nobendu;
- Nayak, Binata;
- Kumer, Ajoy;
- Zughaibi, Torki A.;
- Khan, Mohd Shahnawaz;
- Tabrez, Shams
Publication type:
Article
Interplay of precision therapeutics and MD study: Calocybe indica's potentials against cervical cancer and its interaction with VEGF via octadecanoic acid.
Published in:
Journal of Cellular & Molecular Medicine, 2024, v. 28, n. 8, p. 1, doi. 10.1111/jcmm.18302
By:
- Datta, Suhana;
- Verma, Preeti;
- Dhara, Bikram;
- Kundu, Rita;
- Maitra, Swastika;
- Mitra, Arup Kumar;
- Khan, Mohd Shahnawaz;
- Zughaibi, Torki A.;
- Tabrez, Shams;
- Kumer, Ajoy
Publication type:
Article
Neuroendocrine and cellular mechanisms in stress resilience: From hormonal influence in the CNS to mitochondrial dysfunction and oxidative stress.
Published in:
Journal of Cellular & Molecular Medicine, 2024, v. 28, n. 7, p. 1, doi. 10.1111/jcmm.18220
By:
- Bhattacharya, Arghya;
- Chakraborty, Manas;
- Chanda, Ananya;
- Alqahtani, Taha;
- Kumer, Ajoy;
- Dhara, Bikram;
- Chattopadhyay, Moitreyee
Publication type:
Article
Targeted inhibition of colorectal cancer proliferation: The dual‐modulatory role of 2,4‐DTBP on anti‐apoptotic Bcl‐2 and Survivin proteins.
Published in:
Journal of Cellular & Molecular Medicine, 2024, v. 28, n. 7, p. 1, doi. 10.1111/jcmm.18150
By:
- Saha, Partha;
- Hegde, Mangala;
- Chakraborty, Kanak;
- Singha, Achinta;
- Mukerjee, Nobendu;
- Ghosh, Deepshikha;
- Kunnumakkara, Ajaikumar B.;
- Khan, Mohd Shahnawaz;
- Ahmad, Md Irshad;
- Ghosh, Arabinda;
- Kumer, Ajoy;
- Sil, Samir Kumar
Publication type:
Article
A computational estimation for alkyl chain effect in Schiff base pyridinium fluoride ionic liquid on chemical reactivity, thermophysical properties, pharmacokinetics, and biological activity by DFT approach.
Published in:
International Journal of New Chemistry, 2021, v. 8, n. 3, p. 252, doi. 10.22034/ijnc.2021.116920.1065
By:
- Kumer, Ajoy;
- Islam, Mohammad Jahidul;
- Khan, Md. Wahab
Publication type:
Article
A Theoretical Investigation for Electronics Structure of Mg(Bio2)2 Semiconductor Using First Principle Approach.
Published in:
International Journal of New Chemistry, 2020, v. 7, n. 3, p. 247, doi. 10.22034/ijnc.2020.118533.1074
By:
- Chakma, Kamal Bikash;
- Kumer, Ajoy;
- Chakma, Unesco;
- Howlader, Debashis;
- Islam, Md. Tawhidul
Publication type:
Article
The prediction of thermo physical, vibrational spectroscopy, chemical reactivity, biological properties of morpholinium borate, phosphate, chloride and bromide Ionic Liquid: A DFT Study.
Published in:
International Journal of New Chemistry, 2019, v. 6, n. 4, p. 236
By:
- Kumer, Ajoy;
- Paul, Sunanda;
- Sarker, Nuruzzaman;
- Islam, Mohammad Jahidul
Publication type:
Article
Rhamnopyranoside Pivaloyl Esters as Black and White Fungus Inhibitors: Molecular Docking, Dynamics and ADMET Analysis.
Published in:
Orbital: The Electronic Journal of Chemistry, 2024, n. 1, p. 50, doi. 10.17807/orbital.v15i1.19351
By:
- Matin, Mohammed M.;
- Kumer, Ajoy;
- Chandro, Akhel;
- Akash, Shopnil;
- Chakma, Unesco
Publication type:
Article
Bilastine Based Drugs as SARS-CoV-2 Protease Inhibitors: Molecular Docking, Dynamics, and ADMET Related Studies.
Published in:
Orbital: The Electronic Journal of Chemistry, 2022, v. 14, n. 1, p. 15, doi. 10.17807/orbital.v14i1.1642
By:
- Kumer, Ajoy;
- Chakma, Unesco;
- Matin, Mohammed M.
Publication type:
Article
A Computational Investigation of Electronic Structure and Optical Properties of AlCuO2 and AlCu0.96Fe0.04O2: A First Principle Approach.
Published in:
Orbital: The Electronic Journal of Chemistry, 2021, v. 13, n. 1, p. 58, doi. 10.17807/orbital.v13i1.1533
By:
- Islam, Md. Tawhidul;
- Kumer, Ajoy;
- Chakma, Unesco;
- Howlader, Debashis
Publication type:
Article
Ligand-based drug design against Herpes Simplex Virus-1 capsid protein by modification of limonene through in silico approaches.
Published in:
Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-59577-4
By:
- Islam, Md. Rezaul;
- Islam Sovon, Md. Shafiqul;
- Amena, Ummy;
- Rahman, Miadur;
- Hosen, Md. Eram;
- Kumer, Ajoy;
- Bourhia, Mohammed;
- Bin Jardan, Yousef A.;
- Ibenmoussa, Samir;
- Wondmie, Gezahign Fentahun
Publication type:
Article

Found: 27

Modified coptisine derivatives as an inhibitor against pathogenic Rhizomucor miehei, Mycolicibacterium smegmatis (Black Fungus), Monkeypox, and Marburg virus by molecular docking and molecular dynamics simulation-based drug design approach.

The computational screening of inhibitor for black fungus and white fungus by D-glucofuranose derivatives using in silico and SAR study.

Antibacterial, antifungal and antiviral activities of pyrimido [4,5-d]pyrimidine derivatives through computational approaches.

Chemical descriptors, PASS, molecular docking, molecular dynamics and ADMET predictions of glucopyranoside derivatives as inhibitors to bacteria and fungi growth.

Development of new bioactive molecules to treat breast and lung cancer with natural myricetin and its derivatives: A computational and SAR approach.

Structural, Electronic, Elastic, Mechanical, and Opto-Electronic Properties for ZnAg<sub>2</sub>SnS<sub>4</sub> and ZnAg<sub>2</sub>Sn<sub>0.93</sub>Fe<sub>0.07</sub>S<sub>4</sub> Photocatalyst Effort on Wastewater Treatment through the First Principle Study

A drug design strategy based on molecular docking and molecular dynamics simulations applied to development of inhibitor against triple-negative breast cancer by Scutellarein derivatives.

A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations.

Investigation of the New Inhibitors by Sulfadiazine and Modified Derivatives of α-D-glucopyranoside for White Spot Syndrome Virus Disease of Shrimp by In Silico: Quantum Calculations, Molecular Docking, ADMET and Molecular Dynamics Study.

MODIFIED D-GLUCOFURANOSE COMPUTATIONALLY SCREENING FOR INHIBITOR OF BREAST CANCER AND TRIPLE BREAST CANCER: CHEMICAL DESCRIPTOR, MOLECULAR DOCKING, MOLECULAR DYNAMICS AND QSAR.

THE COMPUTATIONAL INVESTIGATION OF SIXTEEN ANTIVIRAL DRUGS AGAINST MAIN PROTEASE (M<sup>PRO</sup>) AND SPIKE PROTEASE (S<sup>PRO</sup>) OF SARS-CoV-2.

COMPUTATIONAL INVESTIGATION OF METHYL _-D-GLUCOPYRANOSIDE DERIVATIVES AS INHIBITOR AGAINST BACTERIA, FUNGI AND COVID-19 (SARS-2).

Liquid biopsy—A biomarker‐based revolutionising technique in cancer therapy.

Anti-parasitic drug discovery against Babesia microti by natural compounds: an extensive computational drug design approach.

Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approach.

Dual drug‐loaded polymeric mixed micelles for ovarian cancer: Approach to enhanced therapeutic efficacy of albendazole and paclitaxel.

Decoding dynamic interactions between EGFR‐TKD and DAC through computational and experimental approaches: A novel breakthrough in lung melanoma treatment.

Interplay of precision therapeutics and MD study: Calocybe indica's potentials against cervical cancer and its interaction with VEGF via octadecanoic acid.

Neuroendocrine and cellular mechanisms in stress resilience: From hormonal influence in the CNS to mitochondrial dysfunction and oxidative stress.

Targeted inhibition of colorectal cancer proliferation: The dual‐modulatory role of 2,4‐DTBP on anti‐apoptotic Bcl‐2 and Survivin proteins.

A computational estimation for alkyl chain effect in Schiff base pyridinium fluoride ionic liquid on chemical reactivity, thermophysical properties, pharmacokinetics, and biological activity by DFT approach.

A Theoretical Investigation for Electronics Structure of Mg(Bio<sub>2</sub>)<sub>2</sub> Semiconductor Using First Principle Approach.

The prediction of thermo physical, vibrational spectroscopy, chemical reactivity, biological properties of morpholinium borate, phosphate, chloride and bromide Ionic Liquid: A DFT Study.

Rhamnopyranoside Pivaloyl Esters as Black and White Fungus Inhibitors: Molecular Docking, Dynamics and ADMET Analysis.

Bilastine Based Drugs as SARS-CoV-2 Protease Inhibitors: Molecular Docking, Dynamics, and ADMET Related Studies.

A Computational Investigation of Electronic Structure and Optical Properties of AlCuO<sub>2</sub> and AlCu<sub>0.96</sub>Fe<sub>0.04</sub>O<sub>2</sub>: A First Principle Approach.

Ligand-based drug design against Herpes Simplex Virus-1 capsid protein by modification of limonene through in silico approaches.