Designing Next-Generation Drug-Like Molecules for Medicinal Applications

Contributors: Khan, Imtiaz, Zaib, Sumera

Subject Terms: anthraquinones, antidiabetic, antimicrobial, Cassia obtusifolia L., hepatoprotection, neuro protection, spirooxindole, azomethine ylides, [3+2] cycloaddition reaction, anti-cancer activity, amide, anti-inflammatory, COX-2, iNOS, NO, PGE2, pyrazole, quinoline, thiosemicarbazone, molecular design, hybridization, Alzheimer’s disease, neurodegeneration, drug therapy, cholinesterases, enzyme inhibition, molecular docking, diabetes, drug delivery, α-glucosidase, in vivo studies, α-mangostin, nanosponges, quasi-emulsion method, HER4, ErbB4, cancer, kinase inhibitors, structure-activity relationship, hesperetin derivatives, PTP1B, hesperetin 5-O-glucoside, baricitinib, bioavailability, encapsulation, hybrid nanoparticles, poly(d,l-lactide-coglycolide), stearin, anticancer, kinase inhibitor, neurodegenerative disorders, deep machine learning, generative modeling, kinase inhibitor design, Bruton’s tyrosine kinase, covalent inhibitors, 3-phenyl-β-alanine 1,3,4-oxadiazole hybrids, carbonic anhydrase-II, dental caries, biofilm, glucosyltransferases, virtual screening, antibiofilm, antimicrobial ADMET profiling, triterpenoic acid, ursolic acid, oleanolic acid, betulinic acid, rhodamine B, rhodamine 101, cytotoxicity, SARS-CoV-2 nsp16-nsp10 2′-o-methyltransferase, FDA approved drugs, molecular fingerprints, structural similarity, MD simulations, MMPBSA, immunomodulatory, apoptosis, in silico studies, nicotinamide, VEGFR-2, amino acyl coumarins, (pseudo)-dipeptidyl coumarins, carbonic anhydrases (CAs), monoamine oxidases (MAOs), iodinated histidines, membrane active peptides, anticryptococcal activity, iodopeptides, pore formation, cell lysis, antifungal agents, Research and information: general, Thermodynamics and heat

File Description: application/octet-stream

Access URL: https://directory.doabooks.org/handle/20.500.12854/153156
https://mdpi.com/books/pdfview/book/10429

Cyanobacteria-based bioremediation of environmental contaminants: advances and computational insights

Authors: Chhavi Dudeja, Sameen Masroor, Vaarunee Mishra, Khushi Kumar, Sounh Sansar, Priya Yadav, Navaneet Chaturvedi, Rachana Singh, Ajay Kumar

Source: Discover Agriculture, Vol 3, Iss 1, Pp 1-21 (2025)

Subject Terms: Bioremediation, Environmental contaminants, Biosorption, Bioaccumulation, Cyanoremediation, In silico studies, Agriculture (General), S1-972, Environmental sciences, GE1-350

File Description: electronic resource

Relation: https://doaj.org/toc/2731-9598

Access URL: https://doaj.org/article/40a22331802d45cbbdda2eb8d386c3be

In-Silico Molecular Docking Analysis of Black Currant Berries (Ribes Nigrum L.) Derived Compounds as Anti-Cervical Cancer Agents

Authors: Kaur, Amanpreet, Goel, Anika, Rawat, Geetika, Santoshi, Seneha, Rashida, Shazia

Source: 2023 10th International Conference on Computing for Sustainable Global Development (INDIACom) Computing for Sustainable Global Development (INDIACom), 2023 10th International Conference on. :466-471 Mar, 2023

Relation: 2023 10th International Conference on Computing for Sustainable Global Development (INDIACom)

Identification of dimethyl 2,2’-((methylenebis(2-(2H-benzo[d][1,2,3]triazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)-6,1phenylene))bis(oxy))diacetate (TAJ4) as antagonist of NEK-Family: a future for potential drug discovery

Authors: Mubashir Aziz, Syeda Abida Ejaz, Pervaiz Ali Channar, Ali G. Alkhathami, Tahir Qadri, Zahid Hussain, Mumtaz Hussaain, Rabail Ujan

Source: BMC Cancer, Vol 24, Iss 1, Pp 1-22 (2024)

Subject Terms: NIMA related kinases, Expression analysis, Benzotriazole derivative, Single-crystal analysis, Cytotoxicity assay, In-silico studies, Neoplasms. Tumors. Oncology. Including cancer and carcinogens, RC254-282

File Description: electronic resource

Relation: https://doaj.org/toc/1471-2407

Access URL: https://doaj.org/article/52c9bff7fe864fff9ca0839b87da0360

Antiemetic activity of Sesamol possibly through serotonergic and dopaminergic receptor interaction pathways: In vivo and in silico studies

Authors: Touhidul Islam Tanim, Ayman M. Al-Qaaneh, Raihan Chowdhury, Md. Shimul Bhuia, Tabassum Islam, Md Showkoth Akbor, Md. Tahajul Islam, Md. Mohasin Miah, Ali Raza Ishaq, Mostafa A. Abdel-Maksoud, Mohamed A. El-Tayeb, Mohamed El-Shazly, Muhammad Torequl Islam, Heba A.S. El-Nashar

Source: Journal of Functional Foods, Vol 126, Iss , Pp 106702- (2025)

Subject Terms: Antiemetic, Sesamol, Sesame seeds, Dopaminergic, In silico studies, Serotonin, Nutrition. Foods and food supply, TX341-641

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S1756464625000441; https://doaj.org/toc/1756-4646

Access URL: https://doaj.org/article/c0e9b9dfbba84385bae222330fcd0550

In silico discovery of potential novel anti-tuberculosis drug candidates from phytoconstituents of Chlorophytum borivilianum and Asparagus racemosus

Authors: Munir Ibrahim, Asmita Detroja, Avani Bhimani, Tirth Chetankumar Bhatt, Jaykumar Koradiya, Gaurav Sanghvi, Ashok Kumar Bishoyi

Source: Heliyon, Vol 11, Iss 4, Pp e42859- (2025)

Subject Terms: Asparagus racemosus, Chlorophytum borivilianum, In silico studies, Mycobacterium tuberculosis, Phytochemicals, Science (General), Q1-390, Social sciences (General), H1-99

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S240584402501240X; https://doaj.org/toc/2405-8440

Access URL: https://doaj.org/article/da318436fd6e4f37a1c25e88e9e332f2

Molecular characterization, chemical profile and biological properties of essential oils from Chamaemelum nobile (L.) flowers of Morocco: in vitro and in silico studies

Authors: El-Mehdi El-Assri, Youssef El-Assri, Rajae El Brahimi, Mohamed El fadili, Asmae Baghouz, Hatem A. Abuelizz, Sara Er-Rahmani, Amal Lahkimi, Abdelhak Bouia

Source: Frontiers in Chemistry, Vol 13 (2025)

Subject Terms: antimicrobial activity, antioxidant activity, Chamaemelum nobile (L.), essential oil, GC-MS, in silico studies, Chemistry, QD1-999

File Description: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fchem.2025.1539872/full; https://doaj.org/toc/2296-2646

Access URL: https://doaj.org/article/21576bf8a282427caa66aa8ed20ee750

System biology-based assessment of the molecular mechanism of IMPHY000797 in Parkinson’s disease: a network pharmacology and in-silico evaluation

Authors: Gomathy Subramanian, Hannah Lalengzuali Fanai, Jagdish Chand, Sheikh F. Ahmad, Sabry M. Attia, Talha Bin Emran

Source: Scientific Reports, Vol 14, Iss 1, Pp 1-13 (2024)

Subject Terms: Network pharmacology, Parkinson’s disease, Neuroprotection, In-silico studies, IMPHY000797, Medicine, Science

File Description: electronic resource

Relation: https://doaj.org/toc/2045-2322

Access URL: https://doaj.org/article/84aee5dd04fa448bb008cf1bb4b198e1

Quercetin as a Modulator of PTPN22 Phosphomonoesterase Activity: A Biochemical and Computational Evaluation

Authors: Abdulhakeem Olarewaju Sulyman, Tafa Ndagi Akanbi Yusuf, Jamiu Olaseni Aribisala, Kamaldeen Sanni Ibrahim, Emmanuel Oladipo Ajani, Abdulfatai Temitope Ajiboye, Saheed Sabiu, Karishma Singh

Source: Current Issues in Molecular Biology, Vol 46, Iss 10, Pp 11156-11175 (2024)

Subject Terms: quercetin, cancer, PTPN22, in vitro and in silico studies, Biology (General), QH301-705.5

File Description: electronic resource

Relation: https://www.mdpi.com/1467-3045/46/10/662; https://doaj.org/toc/1467-3037; https://doaj.org/toc/1467-3045

Access URL: https://doaj.org/article/295fd0060f334e279ddeb6454eb1e74e

Influence of Harvesting Stage on Phytochemical Composition, Antioxidant, and Antidiabetic Activity of Immature Ceratonia siliqua L. Pulp from Béni Mellal-Khénifra Region, Morocco: In Silico, In Vitro, and In Vivo Approaches

Authors: Salah Laaraj, Hanane Choubbane, Amal Elrherabi, Aziz Tikent, Ayoub Farihi, Meriem Laaroussi, Mohamed Bouhrim, Abdelaaty A. Shahat, Younes Noutfia, Rashed N. Herqash, Fatiha Chigr, Souad Salmaoui, Kaoutar Elfazazi

Source: Current Issues in Molecular Biology, Vol 46, Iss 10, Pp 10991-11020 (2024)

Subject Terms: immature carob pulp, phytochemical compounds, antioxidant activity, in silico studies, in vitro studies, in vivo studies, Biology (General), QH301-705.5

File Description: electronic resource

Relation: https://www.mdpi.com/1467-3045/46/10/653; https://doaj.org/toc/1467-3037; https://doaj.org/toc/1467-3045

Access URL: https://doaj.org/article/4b55decd18954c0797c10e6ad56fcda5

Synthesis and anticancer evaluation of diaryl pyrido[2,3-d]pyrimidine /alkyl substituted pyrido[2,3-d]pyrimidine derivatives as thymidylate synthase inhibitors

Authors: Adarsh Kumar, Nabeel Backer, Harshali Paliwal, Ankit Kumar Singh, Tanushree Debbaraman, Vikramjeet Singh, Pradeep Kumar

Source: BMC Chemistry, Vol 18, Iss 1, Pp 1-15 (2024)

Subject Terms: Colorectal cancer, Pyrido[2,3-d]pyrimidine, Thymidylate synthase, Anticancer, In silico studies, Chemistry, QD1-999

File Description: electronic resource

Relation: https://doaj.org/toc/2661-801X

Access URL: https://doaj.org/article/e4cefd41898b45af8e657f5eefe1591e

Unveiling the molecular mechanisms and clinical implications of maslinic acid in diabetes mellitus: Insights from network pharmacology

Authors: Sarvesh Sabarathinam, Sanjana Satheesh

Source: Aspects of Molecular Medicine, Vol 5, Iss , Pp 100060- (2025)

Subject Terms: In-silico studies, Insulin resistance, Maslinic acid, Molecular docking, Network pharmacology, Medicine

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2949688824000273; https://doaj.org/toc/2949-6888

Access URL: https://doaj.org/article/51c177bf195f45238c6deb5aa2841ee4

Hybrid sulfonyl hydrazone compound containing thiotetrazole: Synthesis, characterization, potential ALS enzyme inhibitor property, and in silico studies

Authors: Canbolat, Nüveyre ^{a, b}, Özmen, Ümmühan Özdemir ^{a, ⁎}, Akdoğan, Nurdan ^{a, b}

Source: In Journal of Molecular Structure 25 April 2025 1328

Facile synthesis and spectral analysis of the bioactive spiroborate compounds as a novel therapeutic agent for computational insights, biological evaluation, and applications

Authors: Yildirim, Metin ^{a, ⁎}, Yasar, Eyyup ^b, Necip, Adem ^c, Cimentepe, Mehmet ^d, Demirbağ, Burcu ^e, Kilic, Ahmet ^{b, ⁎}

Source: In Journal of Organometallic Chemistry 1 March 2025 1027

Synthesis, biological evaluation, and in silico studies of phenyl naphthalene-2-sulfonate derived thiosemicarbazones as potential carbonic anhydrase inhibitors

Authors: Eshal, Javeria ^{a, 1}, Tariq, Hafiza Zara ^{b, 1}, Li, Jing ^b, Aftab, Hina ^a, Şenol, Halil ^c, Taslimi, Parham ^{d, ⁎}, Sadeghian, Nastaran ^d, Alharthy, Rima D. ^e, Akram, Muhammad Safwan ^{f, g}, Talib, Rimsha ^a, Shafiq, Zahid ^{a, ⁎}

Source: In Bioorganic Chemistry February 2025 155

Unraveling cerebroprotective potential of fenchone: A combined in vivo and in silico exploration of nitric oxide synthase modulation

Authors: Bangaru Mamatha, Anka Rao Areti, DSNBK Prasanth, Narender Malothu

Source: Brazilian Journal of Pharmaceutical Sciences, Vol 61 (2025)

Subject Terms: Fenchone, Nitric oxide synthase, BCCAO/R, Cerebroprotective, In silico studies, Pharmacy and materia medica, RS1-441

File Description: electronic resource

Relation: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502025000100336&lng=en&tlng=en; http://www.scielo.br/pdf/bjps/v61/2175-9790-bjps-61-e24281.pdf; https://doaj.org/toc/2175-9790

Access URL: https://doaj.org/article/30ba30b4d393464491507a997eaa5168

Novel thiazolyl-pyrimidine derivatives as potential anticancer agents: Synthesis, biological evaluation, and molecular docking studies

Authors: Tariq Z. Abolibda, Abdel-Aziz A.A. El-Sayed, Basant Farag, Magdi E.A. Zaki, Abdulwahed Alrehaily, Hossein M. Elbadawy, Ahmad A. Al-Shahri, Saleh R. Alsenani, Sobhi M. Gomha

Source: Results in Chemistry, Vol 13, Iss , Pp 102008- (2025)

Subject Terms: Hydrazonothiazoles, Hydrazonoyl chlorides, Anticancer activity, Molecular docking studies and in silico studies, Chemistry, QD1-999

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2211715624007045; https://doaj.org/toc/2211-7156

Access URL: https://doaj.org/article/3bb0e4618f9c47058a98a47abcd52a70

Unveiling the antibacterial potential of latex-derived phytocomponents from Calotropis gigantea targeting bacterial Penicillin-binding proteins: chemical profiling, in silico docking, and in vitro lab validation

Authors: Arun Sharma, Amrita Chauhan

Source: Acta Biologica Slovenica, Vol 68, Iss 1 (2025)

Subject Terms: penicilin-binding protein, calotropis latex, in silico studies, antibacterial, Biology (General), QH301-705.5

File Description: electronic resource

Relation: https://journals.uni-lj.si/abs/article/view/19803; https://doaj.org/toc/1854-3073

Access URL: https://doaj.org/article/893b19a2bad4413193fbe6c54a388cc3

Artemisia campestris L. as a promising source of potential antiviral drugs for SARS-CoV-2: Docking and dynamic simulation studies

Authors: Aboubakeur Esseddik Khelef, Hanine Hadni, Hicham Gouzi, Borhane Samir Grama

Source: Scientific African, Vol 26, Iss , Pp e02445- (2024)

Subject Terms: COVID-19, Artemisia campestris, Phytochemicals, Inhibitors, In silico studies, Mpro, Science

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2468227624003879; https://doaj.org/toc/2468-2276

Access URL: https://doaj.org/article/140404b8508044398a6e339a5002a808

Biological properties and in silico studies of thiazolopyrimidine derivatives active against visceral and cutaneous Leishmania spp. amastigote forms

Authors: Gulsah Bayraktar, Pascal Marchand, Euzébio Guimarães Barbosa, Marilia Cecilia da Silva, Karen Cacilda Weber, Sandrine Cojean, Merve Saylam, Huseyin Istanbullu

Source: European Journal of Medicinal Chemistry Reports, Vol 12, Iss , Pp 100228- (2024)

Subject Terms: Antileishmanial, Axenic amastigote, Intramacrophage amastigote, Thiazolopyrimidine, In silico studies, Pharmacy and materia medica, RS1-441, Other systems of medicine, RZ201-999

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2772417424001006; https://doaj.org/toc/2772-4174

Access URL: https://doaj.org/article/8e965adc4bc04a8090f2e5322b45b8f1